N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C23H30N8O2 — CID 162362250

IUPACN-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1nnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)nc1
InChIInChI=1S/C23H30N8O2/c1-15-21(31(3)29-28-15)17-10-11-19(24-14-17)26-23(33)20(16-8-6-4-5-7-9-16)27-22(32)18-12-13-25-30(18)2/h10-14,16,20H,4-9H2,1-3H3,(H,27,32)(H,24,26,33)/t20-/m0/s1
InChIKeyJOJXCHFTTBYLFD-FQEVSTJZSA-N
MW450.55 g/mol
LogP2.63
Rot. Bonds6

About N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362250) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID162362250
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC NameN-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1nnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)nc1
InChIInChI=1S/C23H30N8O2/c1-15-21(31(3)29-28-15)17-10-11-19(24-14-17)26-23(33)20(16-8-6-4-5-7-9-16)27-22(32)18-12-13-25-30(18)2/h10-14,16,20H,4-9H2,1-3H3,(H,27,32)(H,24,26,33)/t20-/m0/s1
InChIKeyJOJXCHFTTBYLFD-FQEVSTJZSA-N
XLogP2.63
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 162362250) is N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1nnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)nc1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JOJXCHFTTBYLFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-15-21(31(3)29-28-15)17-10-11-19(24-14-17)26-23(33)20(16-8-6-4-5-7-9-16)27-22(32)18-12-13-25-30(18)2/h10-14,16,20H,4-9H2,1-3H3,(H,27,32)(H,24,26,33)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).