4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

C21H22ClFN4O2 — CID 146270233

IUPAC4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cc(F)ccc3CO)c2)c(Cl)cn1
InChIInChI=1S/C21H22ClFN4O2/c1-12(2)27-20-7-17(18(22)10-25-20)15-6-19(24-9-15)21(29)26-8-14-5-16(23)4-3-13(14)11-28/h3-7,9-10,12,24,28H,8,11H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyCZVUFKSKWQQWEK-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.11
Rot. Bonds7

About 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 146270233) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID146270233
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cc(F)ccc3CO)c2)c(Cl)cn1
InChIInChI=1S/C21H22ClFN4O2/c1-12(2)27-20-7-17(18(22)10-25-20)15-6-19(24-9-15)21(29)26-8-14-5-16(23)4-3-13(14)11-28/h3-7,9-10,12,24,28H,8,11H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyCZVUFKSKWQQWEK-UHFFFAOYSA-N
XLogP4.11
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 146270233) is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is CC(C)Nc1cc(-c2c[nH]c(C(=O)NCc3cc(F)ccc3CO)c2)c(Cl)cn1.
What is the InChIKey of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is CZVUFKSKWQQWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-12(2)27-20-7-17(18(22)10-25-20)15-6-19(24-9-15)21(29)26-8-14-5-16(23)4-3-13(14)11-28/h3-7,9-10,12,24,28H,8,11H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 416.88 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 146270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).