5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

C27H25ClN6O3 — CID 130211670

IUPAC5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCC1(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)COC1
InChIInChI=1S/C27H25ClN6O3/c1-27(15-37-16-27)14-30-26(36)22-13-24(34(33-22)18-6-3-2-4-7-18)32-25(35)19-12-17(10-11-20(19)28)21-8-5-9-23(29)31-21/h2-13H,14-16H2,1H3,(H2,29,31)(H,30,36)(H,32,35)
InChIKeyFYMIMQFTEARPOL-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.19
Rot. Bonds7

About 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 130211670) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID130211670
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCC1(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)COC1
InChIInChI=1S/C27H25ClN6O3/c1-27(15-37-16-27)14-30-26(36)22-13-24(34(33-22)18-6-3-2-4-7-18)32-25(35)19-12-17(10-11-20(19)28)21-8-5-9-23(29)31-21/h2-13H,14-16H2,1H3,(H2,29,31)(H,30,36)(H,32,35)
InChIKeyFYMIMQFTEARPOL-UHFFFAOYSA-N
XLogP4.19
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 130211670) is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is CC1(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)COC1.
What is the InChIKey of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is FYMIMQFTEARPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-27(15-37-16-27)14-30-26(36)22-13-24(34(33-22)18-6-3-2-4-7-18)32-25(35)19-12-17(10-11-20(19)28)21-8-5-9-23(29)31-21/h2-13H,14-16H2,1H3,(H2,29,31)(H,30,36)(H,32,35).
What are the key properties of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 516.99 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 130211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).