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

C18H15F5N6O — CID 59422132

IUPAC(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C18H15F5N6O/c19-17(20)6-12(16(30)27-8-18(21,22)23)29(9-17)13-3-5-25-15(28-13)11-7-26-14-10(11)2-1-4-24-14/h1-5,7,12H,6,8-9H2,(H,24,26)(H,27,30)/t12-/m1/s1
InChIKeyRLMJRUOZPLPGKC-GFCCVEGCSA-N
MW426.35 g/mol
LogP2.91
Rot. Bonds4

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

(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422132) has the molecular formula C18H15F5N6O and a molecular weight of 426.35 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422132
Molecular FormulaC18H15F5N6O
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C18H15F5N6O/c19-17(20)6-12(16(30)27-8-18(21,22)23)29(9-17)13-3-5-25-15(28-13)11-7-26-14-10(11)2-1-4-24-14/h1-5,7,12H,6,8-9H2,(H,24,26)(H,27,30)/t12-/m1/s1
InChIKeyRLMJRUOZPLPGKC-GFCCVEGCSA-N
XLogP2.91
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422132) is (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is RLMJRUOZPLPGKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15F5N6O/c19-17(20)6-12(16(30)27-8-18(21,22)23)29(9-17)13-3-5-25-15(28-13)11-7-26-14-10(11)2-1-4-24-14/h1-5,7,12H,6,8-9H2,(H,24,26)(H,27,30)/t12-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).