(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C21H18ClF5N8O2 — CID 118675187

IUPAC(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@]1(C(=O)NC2CC2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4nc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C21H18ClF5N8O2/c1-19(17(36)29-8-2-3-8)11-13(28)31-15(32-14(11)33-18(19)37)12-9-4-5-10(22)30-16(9)35(34-12)7-6-20(23,24)21(25,26)27/h4-5,8H,2-3,6-7H2,1H3,(H,29,36)(H3,28,31,32,33,37)/t19-/m0/s1
InChIKeyQLDUZVQAMCROJW-IBGZPJMESA-N
MW544.87 g/mol
LogP3.20
Rot. Bonds6

About (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118675187) has the molecular formula C21H18ClF5N8O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118675187
Molecular FormulaC21H18ClF5N8O2
Molecular Weight544.87 g/mol
Exact Mass544.12
IUPAC Name(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC[C@]1(C(=O)NC2CC2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4nc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C21H18ClF5N8O2/c1-19(17(36)29-8-2-3-8)11-13(28)31-15(32-14(11)33-18(19)37)12-9-4-5-10(22)30-16(9)35(34-12)7-6-20(23,24)21(25,26)27/h4-5,8H,2-3,6-7H2,1H3,(H,29,36)(H3,28,31,32,33,37)/t19-/m0/s1
InChIKeyQLDUZVQAMCROJW-IBGZPJMESA-N
XLogP3.20
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118675187) is (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is C[C@]1(C(=O)NC2CC2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4nc(Cl)ccc34)nc(N)c21.
What is the InChIKey of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QLDUZVQAMCROJW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18ClF5N8O2/c1-19(17(36)29-8-2-3-8)11-13(28)31-15(32-14(11)33-18(19)37)12-9-4-5-10(22)30-16(9)35(34-12)7-6-20(23,24)21(25,26)27/h4-5,8H,2-3,6-7H2,1H3,(H,29,36)(H3,28,31,32,33,37)/t19-/m0/s1.
What are the key properties of (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 544.87 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-N-cyclopropyl-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118675187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).