N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide

C21H24N4O2S — CID 164969603

IUPACN-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C)c(-c2cc3c(c(NC(=O)C4CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C21H24N4O2S/c1-10-18(28-12(3)22-10)16-8-15-9-25(11(2)13-4-5-13)21(27)17(15)19(23-16)24-20(26)14-6-7-14/h8,11,13-14H,4-7,9H2,1-3H3,(H,23,24,26)/t11-/m0/s1
InChIKeyJJWVDZPXVCYERP-NSHDSACASA-N
MW396.52 g/mol
LogP3.92
Rot. Bonds5

About N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide

N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide (PubChem CID 164969603) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide
PubChem CID164969603
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C)c(-c2cc3c(c(NC(=O)C4CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C21H24N4O2S/c1-10-18(28-12(3)22-10)16-8-15-9-25(11(2)13-4-5-13)21(27)17(15)19(23-16)24-20(26)14-6-7-14/h8,11,13-14H,4-7,9H2,1-3H3,(H,23,24,26)/t11-/m0/s1
InChIKeyJJWVDZPXVCYERP-NSHDSACASA-N
XLogP3.92
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide (CID 164969603) is N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide is Cc1nc(C)c(-c2cc3c(c(NC(=O)C4CC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide?
The InChIKey is JJWVDZPXVCYERP-NSHDSACASA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-10-18(28-12(3)22-10)16-8-15-9-25(11(2)13-4-5-13)21(27)17(15)19(23-16)24-20(26)14-6-7-14/h8,11,13-14H,4-7,9H2,1-3H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide?
N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).