N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C79H92F2N12O11 — CID 159165737

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc(C2CC2C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.NCc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1
InChIInChI=1S/2C28H32FN5O4.C23H28N2O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11-12,15-16,30H2,1H3,(H,32,37);2,5-8,13-14,16,21H,1,3-4,9-12,15,24H2,(H,25,26)/t22?,23?,24-,26?;22-,23+,24+,26-;/m10./s1
InChIKeyKLAWPITWDKVSMK-NVZSNCMKSA-N
MW1423.67 g/mol
LogP9.30
Rot. Bonds22

About N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 159165737) has the molecular formula C79H92F2N12O11 and a molecular weight of 1423.67 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID159165737
Molecular FormulaC79H92F2N12O11
Molecular Weight1423.67 g/mol
Exact Mass1422.70
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc(C2CC2C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.NCc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1
InChIInChI=1S/2C28H32FN5O4.C23H28N2O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11-12,15-16,30H2,1H3,(H,32,37);2,5-8,13-14,16,21H,1,3-4,9-12,15,24H2,(H,25,26)/t22?,23?,24-,26?;22-,23+,24+,26-;/m10./s1
InChIKeyKLAWPITWDKVSMK-NVZSNCMKSA-N
XLogP9.30
TPSA319.00 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.67
LogP ≤ 59.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 159165737) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc(C2CC2C(=O)Nc2cccc(-c3ccc(OC4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(CN)c3)c2)cn1.NCc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is KLAWPITWDKVSMK-NVZSNCMKSA-N. The full InChI is InChI=1S/2C28H32FN5O4.C23H28N2O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11-12,15-16,30H2,1H3,(H,32,37);2,5-8,13-14,16,21H,1,3-4,9-12,15,24H2,(H,25,26)/t22?,23?,24-,26?;22-,23+,24+,26-;/m10./s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1423.67 g/mol, XLogP of 9.30, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;N-[3-[3-(aminomethyl)-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159165737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).