N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

C23H17ClFN7O2 — CID 135285655

IUPACN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C23H17ClFN7O2/c24-18-9-14(1-2-15(18)11-26)10-19(22(34)30-23(13-27)7-8-23)29-21(33)20-12-28-32(31-20)17-5-3-16(25)4-6-17/h1-6,9,12,19H,7-8,10H2,(H,29,33)(H,30,34)/t19-/m0/s1
InChIKeyYCIDRULQADPMAX-IBGZPJMESA-N
MW477.89 g/mol
LogP2.44
Rot. Bonds7

About N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 135285655) has the molecular formula C23H17ClFN7O2 and a molecular weight of 477.89 g/mol. Its IUPAC name is N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID135285655
Molecular FormulaC23H17ClFN7O2
Molecular Weight477.89 g/mol
Exact Mass477.11
IUPAC NameN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESN#Cc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
InChIInChI=1S/C23H17ClFN7O2/c24-18-9-14(1-2-15(18)11-26)10-19(22(34)30-23(13-27)7-8-23)29-21(33)20-12-28-32(31-20)17-5-3-16(25)4-6-17/h1-6,9,12,19H,7-8,10H2,(H,29,33)(H,30,34)/t19-/m0/s1
InChIKeyYCIDRULQADPMAX-IBGZPJMESA-N
XLogP2.44
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 135285655) is N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#Cc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl.
What is the InChIKey of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is YCIDRULQADPMAX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17ClFN7O2/c24-18-9-14(1-2-15(18)11-26)10-19(22(34)30-23(13-27)7-8-23)29-21(33)20-12-28-32(31-20)17-5-3-16(25)4-6-17/h1-6,9,12,19H,7-8,10H2,(H,29,33)(H,30,34)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 477.89 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135285655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).