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

C19H19ClF2N6O — CID 59422415

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H19ClF2N6O/c1-19(18(29)26-10-14(21)22)4-2-6-28(19)15-3-5-23-17(27-15)13-9-25-16-12(13)7-11(20)8-24-16/h3,5,7-9,14H,2,4,6,10H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1
InChIKeyWCYKDRLVLGCJNG-LJQANCHMSA-N
MW420.85 g/mol
LogP3.41
Rot. Bonds5

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide (PubChem CID 59422415) has the molecular formula C19H19ClF2N6O and a molecular weight of 420.85 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide
PubChem CID59422415
Molecular FormulaC19H19ClF2N6O
Molecular Weight420.85 g/mol
Exact Mass420.13
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide
SMILESC[C@]1(C(=O)NCC(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H19ClF2N6O/c1-19(18(29)26-10-14(21)22)4-2-6-28(19)15-3-5-23-17(27-15)13-9-25-16-12(13)7-11(20)8-24-16/h3,5,7-9,14H,2,4,6,10H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1
InChIKeyWCYKDRLVLGCJNG-LJQANCHMSA-N
XLogP3.41
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide (CID 59422415) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide is C[C@]1(C(=O)NCC(F)F)CCCN1c1ccnc(-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]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide?
The InChIKey is WCYKDRLVLGCJNG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClF2N6O/c1-19(18(29)26-10-14(21)22)4-2-6-28(19)15-3-5-23-17(27-15)13-9-25-16-12(13)7-11(20)8-24-16/h3,5,7-9,14H,2,4,6,10H2,1H3,(H,24,25)(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 3.41, 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]-N-(2,2-difluoroethyl)-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59422415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).