5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide

C28H27ClN6O3 — CID 123911981

IUPAC5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCC4(O)CCC4)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C28H27ClN6O3/c1-30-24-10-5-9-22(32-24)18-11-12-21(29)20(15-18)26(36)33-25-16-23(27(37)31-17-28(38)13-6-14-28)34-35(25)19-7-3-2-4-8-19/h2-5,7-12,15-16,38H,6,13-14,17H2,1H3,(H,30,32)(H,31,37)(H,33,36)
InChIKeyQPLYAAJYDDZRGK-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.53
Rot. Bonds8

About 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 123911981) has the molecular formula C28H27ClN6O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID123911981
Molecular FormulaC28H27ClN6O3
Molecular Weight531.02 g/mol
Exact Mass530.18
IUPAC Name5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCC4(O)CCC4)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C28H27ClN6O3/c1-30-24-10-5-9-22(32-24)18-11-12-21(29)20(15-18)26(36)33-25-16-23(27(37)31-17-28(38)13-6-14-28)34-35(25)19-7-3-2-4-8-19/h2-5,7-12,15-16,38H,6,13-14,17H2,1H3,(H,30,32)(H,31,37)(H,33,36)
InChIKeyQPLYAAJYDDZRGK-UHFFFAOYSA-N
XLogP4.53
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide (CID 123911981) is 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide is CNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCC4(O)CCC4)nn3-c3ccccc3)c2)n1.
What is the InChIKey of 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is QPLYAAJYDDZRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3/c1-30-24-10-5-9-22(32-24)18-11-12-21(29)20(15-18)26(36)33-25-16-23(27(37)31-17-28(38)13-6-14-28)34-35(25)19-7-3-2-4-8-19/h2-5,7-12,15-16,38H,6,13-14,17H2,1H3,(H,30,32)(H,31,37)(H,33,36).
What are the key properties of 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 531.02 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-[6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-[(1-hydroxycyclobutyl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 123911981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).