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

C25H27F2N7O3 — CID 129256292

IUPACN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3CN)C(F)(F)C2)n[nH]1
InChIInChI=1S/C25H27F2N7O3/c1-14-30-22(33-32-14)24(36)34-9-7-21(25(26,27)13-34)37-20-5-4-16(10-17(20)12-28)19-11-18(6-8-29-19)31-23(35)15-2-3-15/h4-6,8,10-11,15,21H,2-3,7,9,12-13,28H2,1H3,(H,29,31,35)(H,30,32,33)/t21-/m0/s1
InChIKeyBUCSFIZMXKWDBX-NRFANRHFSA-N
MW511.53 g/mol
LogP2.91
Rot. Bonds7

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

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256292) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256292
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3CN)C(F)(F)C2)n[nH]1
InChIInChI=1S/C25H27F2N7O3/c1-14-30-22(33-32-14)24(36)34-9-7-21(25(26,27)13-34)37-20-5-4-16(10-17(20)12-28)19-11-18(6-8-29-19)31-23(35)15-2-3-15/h4-6,8,10-11,15,21H,2-3,7,9,12-13,28H2,1H3,(H,29,31,35)(H,30,32,33)/t21-/m0/s1
InChIKeyBUCSFIZMXKWDBX-NRFANRHFSA-N
XLogP2.91
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-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-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256292) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3CN)C(F)(F)C2)n[nH]1.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BUCSFIZMXKWDBX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-14-30-22(33-32-14)24(36)34-9-7-21(25(26,27)13-34)37-20-5-4-16(10-17(20)12-28)19-11-18(6-8-29-19)31-23(35)15-2-3-15/h4-6,8,10-11,15,21H,2-3,7,9,12-13,28H2,1H3,(H,29,31,35)(H,30,32,33)/t21-/m0/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.91, 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-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).