(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C19H17ClF4N6O — CID 59422240

IUPAC(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)(F)F)C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)5-11(21)8-30(18)14-2-3-25-16(29-14)13-7-27-15-12(13)4-10(20)6-26-15/h2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31)/t11-,18+/m0/s1
InChIKeyDZNRUYMJDPCBKQ-BBATYDOGSA-N
MW456.83 g/mol
LogP3.66
Rot. Bonds4

About (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422240) has the molecular formula C19H17ClF4N6O and a molecular weight of 456.83 g/mol. Its IUPAC name is (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422240
Molecular FormulaC19H17ClF4N6O
Molecular Weight456.83 g/mol
Exact Mass456.11
IUPAC Name(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)(F)F)C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)5-11(21)8-30(18)14-2-3-25-16(29-14)13-7-27-15-12(13)4-10(20)6-26-15/h2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31)/t11-,18+/m0/s1
InChIKeyDZNRUYMJDPCBKQ-BBATYDOGSA-N
XLogP3.66
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422240) is (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C[C@]1(C(=O)NCC(F)(F)F)C[C@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is DZNRUYMJDPCBKQ-BBATYDOGSA-N. The full InChI is InChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)5-11(21)8-30(18)14-2-3-25-16(29-14)13-7-27-15-12(13)4-10(20)6-26-15/h2-4,6-7,11H,5,8-9H2,1H3,(H,26,27)(H,28,31)/t11-,18+/m0/s1.
What are the key properties of (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 456.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).