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

C19H19ClF3N7O2 — CID 70826677

IUPAC(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(C2CNc3ncc(Cl)cc32)n1
InChIInChI=1S/C19H19ClF3N7O2/c20-9-5-10-11(7-27-16(10)26-6-9)17-25-4-3-14(29-17)30-12(15(24)31)1-2-13(30)18(32)28-8-19(21,22)23/h3-6,11-13H,1-2,7-8H2,(H2,24,31)(H,26,27)(H,28,32)/t11?,12-,13+/m0/s1
InChIKeyHEOPNTPMYXVNPU-LWNNLKQOSA-N
MW469.86 g/mol
LogP1.58
Rot. Bonds5

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

(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide (PubChem CID 70826677) has the molecular formula C19H19ClF3N7O2 and a molecular weight of 469.86 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide
PubChem CID70826677
Molecular FormulaC19H19ClF3N7O2
Molecular Weight469.86 g/mol
Exact Mass469.12
IUPAC Name(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(C2CNc3ncc(Cl)cc32)n1
InChIInChI=1S/C19H19ClF3N7O2/c20-9-5-10-11(7-27-16(10)26-6-9)17-25-4-3-14(29-17)30-12(15(24)31)1-2-13(30)18(32)28-8-19(21,22)23/h3-6,11-13H,1-2,7-8H2,(H2,24,31)(H,26,27)(H,28,32)/t11?,12-,13+/m0/s1
InChIKeyHEOPNTPMYXVNPU-LWNNLKQOSA-N
XLogP1.58
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide?
The IUPAC name of (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide (CID 70826677) is (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide.
What is the SMILES notation for (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide?
The canonical SMILES for (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide is NC(=O)[C@@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1ccnc(C2CNc3ncc(Cl)cc32)n1.
What is the InChIKey of (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide?
The InChIKey is HEOPNTPMYXVNPU-LWNNLKQOSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2/c20-9-5-10-11(7-27-16(10)26-6-9)17-25-4-3-14(29-17)30-12(15(24)31)1-2-13(30)18(32)28-8-19(21,22)23/h3-6,11-13H,1-2,7-8H2,(H2,24,31)(H,26,27)(H,28,32)/t11?,12-,13+/m0/s1.
What are the key properties of (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide?
(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide has a molecular weight of 469.86 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide is sourced from PubChem (CID 70826677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).