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

C19H15ClF3N7O — CID 59422139

IUPAC(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H15ClF3N7O/c20-10-5-12-13(8-27-16(12)26-7-10)17-25-4-3-15(29-17)30-11(6-24)1-2-14(30)18(31)28-9-19(21,22)23/h3-5,7-8,11,14H,1-2,9H2,(H,26,27)(H,28,31)/t11-,14+/m0/s1
InChIKeyQKNHJQBTFBLLMX-SMDDNHRTSA-N
MW449.82 g/mol
LogP3.21
Rot. Bonds4

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

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422139) has the molecular formula C19H15ClF3N7O and a molecular weight of 449.82 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422139
Molecular FormulaC19H15ClF3N7O
Molecular Weight449.82 g/mol
Exact Mass449.10
IUPAC Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H15ClF3N7O/c20-10-5-12-13(8-27-16(12)26-7-10)17-25-4-3-15(29-17)30-11(6-24)1-2-14(30)18(31)28-9-19(21,22)23/h3-5,7-8,11,14H,1-2,9H2,(H,26,27)(H,28,31)/t11-,14+/m0/s1
InChIKeyQKNHJQBTFBLLMX-SMDDNHRTSA-N
XLogP3.21
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422139) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is N#C[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is QKNHJQBTFBLLMX-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H15ClF3N7O/c20-10-5-12-13(8-27-16(12)26-7-10)17-25-4-3-15(29-17)30-11(6-24)1-2-14(30)18(31)28-9-19(21,22)23/h3-5,7-8,11,14H,1-2,9H2,(H,26,27)(H,28,31)/t11-,14+/m0/s1.
What are the key properties of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).