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

C19H18F4N6O — CID 59422239

IUPAC(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C19H18F4N6O/c1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14/h2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30)/t18-/m1/s1
InChIKeyLGSPCWCKEJUMPR-GOSISDBHSA-N
MW422.39 g/mol
LogP3.20
Rot. Bonds4

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

(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422239) has the molecular formula C19H18F4N6O and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422239
Molecular FormulaC19H18F4N6O
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C19H18F4N6O/c1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14/h2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30)/t18-/m1/s1
InChIKeyLGSPCWCKEJUMPR-GOSISDBHSA-N
XLogP3.20
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422239) is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is LGSPCWCKEJUMPR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18F4N6O/c1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14/h2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30)/t18-/m1/s1.
What are the key properties of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).