N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide

C22H27ClN8O2 — CID 162362423

IUPACN-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide
SMILESCC1CCC(C(NC(=O)c2cnnn2C)C(=O)Nc2ccc(-c3c(Cl)cnn3C)cn2)CC1
InChIInChI=1S/C22H27ClN8O2/c1-13-4-6-14(7-5-13)19(28-21(32)17-12-25-29-30(17)2)22(33)27-18-9-8-15(10-24-18)20-16(23)11-26-31(20)3/h8-14,19H,4-7H2,1-3H3,(H,28,32)(H,24,27,33)
InChIKeyVNCBJQLGIWGXTF-UHFFFAOYSA-N
MW470.97 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide

N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide (PubChem CID 162362423) has the molecular formula C22H27ClN8O2 and a molecular weight of 470.97 g/mol. Its IUPAC name is N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide
PubChem CID162362423
Molecular FormulaC22H27ClN8O2
Molecular Weight470.97 g/mol
Exact Mass470.19
IUPAC NameN-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide
SMILESCC1CCC(C(NC(=O)c2cnnn2C)C(=O)Nc2ccc(-c3c(Cl)cnn3C)cn2)CC1
InChIInChI=1S/C22H27ClN8O2/c1-13-4-6-14(7-5-13)19(28-21(32)17-12-25-29-30(17)2)22(33)27-18-9-8-15(10-24-18)20-16(23)11-26-31(20)3/h8-14,19H,4-7H2,1-3H3,(H,28,32)(H,24,27,33)
InChIKeyVNCBJQLGIWGXTF-UHFFFAOYSA-N
XLogP2.83
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide (CID 162362423) is N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide is CC1CCC(C(NC(=O)c2cnnn2C)C(=O)Nc2ccc(-c3c(Cl)cnn3C)cn2)CC1.
What is the InChIKey of N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide?
The InChIKey is VNCBJQLGIWGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O2/c1-13-4-6-14(7-5-13)19(28-21(32)17-12-25-29-30(17)2)22(33)27-18-9-8-15(10-24-18)20-16(23)11-26-31(20)3/h8-14,19H,4-7H2,1-3H3,(H,28,32)(H,24,27,33).
What are the key properties of N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide?
N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide has a molecular weight of 470.97 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 162362423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).