N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide

C78H87F2N13O12 — CID 158375643

IUPACN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.NCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C3OCCO3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C30H32FN3O4.C24H26FN7O3.C24H29N3O5/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19;25-18-12-32(24(34)22-28-13-29-31-22)8-6-21(18)35-20-4-3-15(9-16(20)11-26)19-10-17(5-7-27-19)30-23(33)14-1-2-14;25-14-17-11-15(1-2-21(17)32-18-4-7-29-8-5-18)16-3-6-26-22(12-16)27-23(28)19-13-20(19)24-30-9-10-31-24/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37);3-5,7,9-10,13-14,18,21H,1-2,6,8,11-12,26H2,(H,27,30,33)(H,28,29,31);1-3,6,11-12,18-20,24H,4-5,7-10,13-14,25H2,(H,26,27,28)/t24-,25-,26-,28+;18-,21+;19-,20-/m111/s1
InChIKeyGVDQDYDWVGXWDH-ZNIUSYETSA-N
MW1436.63 g/mol
LogP8.88
Rot. Bonds22

About N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide

N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide (PubChem CID 158375643) has the molecular formula C78H87F2N13O12 and a molecular weight of 1436.63 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide
PubChem CID158375643
Molecular FormulaC78H87F2N13O12
Molecular Weight1436.63 g/mol
Exact Mass1435.66
IUPAC NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.NCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C3OCCO3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C30H32FN3O4.C24H26FN7O3.C24H29N3O5/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19;25-18-12-32(24(34)22-28-13-29-31-22)8-6-21(18)35-20-4-3-15(9-16(20)11-26)19-10-17(5-7-27-19)30-23(33)14-1-2-14;25-14-17-11-15(1-2-21(17)32-18-4-7-29-8-5-18)16-3-6-26-22(12-16)27-23(28)19-13-20(19)24-30-9-10-31-24/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37);3-5,7,9-10,13-14,18,21H,1-2,6,8,11-12,26H2,(H,27,30,33)(H,28,29,31);1-3,6,11-12,18-20,24H,4-5,7-10,13-14,25H2,(H,26,27,28)/t24-,25-,26-,28+;18-,21+;19-,20-/m111/s1
InChIKeyGVDQDYDWVGXWDH-ZNIUSYETSA-N
XLogP8.88
TPSA348.94 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.63
LogP ≤ 58.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide (CID 158375643) is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide is NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.NCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.NCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C3OCCO3)c2)ccc1OC1CCOCC1.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is GVDQDYDWVGXWDH-ZNIUSYETSA-N. The full InChI is InChI=1S/C30H32FN3O4.C24H26FN7O3.C24H29N3O5/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19;25-18-12-32(24(34)22-28-13-29-31-22)8-6-21(18)35-20-4-3-15(9-16(20)11-26)19-10-17(5-7-27-19)30-23(33)14-1-2-14;25-14-17-11-15(1-2-21(17)32-18-4-7-29-8-5-18)16-3-6-26-22(12-16)27-23(28)19-13-20(19)24-30-9-10-31-24/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37);3-5,7,9-10,13-14,18,21H,1-2,6,8,11-12,26H2,(H,27,30,33)(H,28,29,31);1-3,6,11-12,18-20,24H,4-5,7-10,13-14,25H2,(H,26,27,28)/t24-,25-,26-,28+;18-,21+;19-,20-/m111/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide?
N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 1436.63 g/mol, XLogP of 8.88, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[4-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-dioxolan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158375643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).