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

C19H18ClF3N6O — CID 59422319

IUPAC(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H18ClF3N6O/c1-10-2-3-14(18(30)27-9-19(21,22)23)29(10)15-4-5-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,14H,2-3,9H2,1H3,(H,25,26)(H,27,30)/t10-,14+/m0/s1
InChIKeyQADKFMJMCLBCTE-IINYFYTJSA-N
MW438.84 g/mol
LogP3.71
Rot. Bonds4

About (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422319) has the molecular formula C19H18ClF3N6O and a molecular weight of 438.84 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422319
Molecular FormulaC19H18ClF3N6O
Molecular Weight438.84 g/mol
Exact Mass438.12
IUPAC Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H18ClF3N6O/c1-10-2-3-14(18(30)27-9-19(21,22)23)29(10)15-4-5-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,14H,2-3,9H2,1H3,(H,25,26)(H,27,30)/t10-,14+/m0/s1
InChIKeyQADKFMJMCLBCTE-IINYFYTJSA-N
XLogP3.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-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-methyl-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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422319) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-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-methyl-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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is 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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is QADKFMJMCLBCTE-IINYFYTJSA-N. The full InChI is InChI=1S/C19H18ClF3N6O/c1-10-2-3-14(18(30)27-9-19(21,22)23)29(10)15-4-5-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,14H,2-3,9H2,1H3,(H,25,26)(H,27,30)/t10-,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-methyl-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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 438.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).