N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

C22H27FN4O4 — CID 146450055

IUPACN-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCC[C@H]3O)n(C)c2C)cnc1F
InChIInChI=1S/C22H27FN4O4/c1-11-9-14(10-24-20(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(29)22(31)26-15-7-5-6-8-16(15)28/h9-10,15-16,28H,5-8H2,1-4H3,(H,25,30)(H,26,31)/t15-,16-/m1/s1
InChIKeyYAHWLUAHVKWHPX-HZPDHXFCSA-N
MW430.48 g/mol
LogP2.34
Rot. Bonds5

About N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450055) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146450055
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCC[C@H]3O)n(C)c2C)cnc1F
InChIInChI=1S/C22H27FN4O4/c1-11-9-14(10-24-20(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(29)22(31)26-15-7-5-6-8-16(15)28/h9-10,15-16,28H,5-8H2,1-4H3,(H,25,30)(H,26,31)/t15-,16-/m1/s1
InChIKeyYAHWLUAHVKWHPX-HZPDHXFCSA-N
XLogP2.34
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450055) is N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCCC[C@H]3O)n(C)c2C)cnc1F.
What is the InChIKey of N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is YAHWLUAHVKWHPX-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-11-9-14(10-24-20(11)23)25-21(30)17-12(2)18(27(4)13(17)3)19(29)22(31)26-15-7-5-6-8-16(15)28/h9-10,15-16,28H,5-8H2,1-4H3,(H,25,30)(H,26,31)/t15-,16-/m1/s1.
What are the key properties of N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).