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

C20H20ClF3N6O — CID 163470217

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCCC1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H20ClF3N6O/c1-2-12-3-4-15(19(31)28-10-20(22,23)24)30(12)16-5-6-25-18(29-16)14-9-27-17-13(14)7-11(21)8-26-17/h5-9,12,15H,2-4,10H2,1H3,(H,26,27)(H,28,31)/t12?,15-/m1/s1
InChIKeyBVYCZVQARKFQIP-WPZCJLIBSA-N
MW452.87 g/mol
LogP4.10
Rot. Bonds5

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 163470217) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID163470217
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCCC1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H20ClF3N6O/c1-2-12-3-4-15(19(31)28-10-20(22,23)24)30(12)16-5-6-25-18(29-16)14-9-27-17-13(14)7-11(21)8-26-17/h5-9,12,15H,2-4,10H2,1H3,(H,26,27)(H,28,31)/t12?,15-/m1/s1
InChIKeyBVYCZVQARKFQIP-WPZCJLIBSA-N
XLogP4.10
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422327
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422360
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422223
propyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422340
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422315
butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422124
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422280
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 158086245
prop-2-enyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 24885887
3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422160
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 59422414
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161445048

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 163470217) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CCC1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BVYCZVQARKFQIP-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-2-12-3-4-15(19(31)28-10-20(22,23)24)30(12)16-5-6-25-18(29-16)14-9-27-17-13(14)7-11(21)8-26-17/h5-9,12,15H,2-4,10H2,1H3,(H,26,27)(H,28,31)/t12?,15-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 452.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163470217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).