N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

C24H25F2N7O3 — CID 129256284

IUPACN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C24H25F2N7O3/c25-24(26)12-33(23(35)21-29-13-30-32-21)8-6-20(24)36-19-4-3-15(9-16(19)11-27)18-10-17(5-7-28-18)31-22(34)14-1-2-14/h3-5,7,9-10,13-14,20H,1-2,6,8,11-12,27H2,(H,28,31,34)(H,29,30,32)/t20-/m0/s1
InChIKeyHKVYWRZAXISBLQ-FQEVSTJZSA-N
MW497.51 g/mol
LogP2.60
Rot. Bonds7

About N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256284) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256284
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C24H25F2N7O3/c25-24(26)12-33(23(35)21-29-13-30-32-21)8-6-20(24)36-19-4-3-15(9-16(19)11-27)18-10-17(5-7-28-18)31-22(34)14-1-2-14/h3-5,7,9-10,13-14,20H,1-2,6,8,11-12,27H2,(H,28,31,34)(H,29,30,32)/t20-/m0/s1
InChIKeyHKVYWRZAXISBLQ-FQEVSTJZSA-N
XLogP2.60
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256284) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is HKVYWRZAXISBLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c25-24(26)12-33(23(35)21-29-13-30-32-21)8-6-20(24)36-19-4-3-15(9-16(19)11-27)18-10-17(5-7-28-18)31-22(34)14-1-2-14/h3-5,7,9-10,13-14,20H,1-2,6,8,11-12,27H2,(H,28,31,34)(H,29,30,32)/t20-/m0/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 497.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).