(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide

C16H15F3N6O — CID 59422376

IUPAC(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
SMILESC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)F
InChIInChI=1S/C16H15F3N6O/c1-8(16(26)23-7-12(18)19)24-13-2-3-20-15(25-13)11-6-22-14-10(11)4-9(17)5-21-14/h2-6,8,12H,7H2,1H3,(H,21,22)(H,23,26)(H,20,24,25)/t8-/m1/s1
InChIKeyNZNYGNASZMPMMY-MRVPVSSYSA-N
MW364.33 g/mol
LogP2.34
Rot. Bonds6

About (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide

(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide (PubChem CID 59422376) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
PubChem CID59422376
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
SMILESC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)F
InChIInChI=1S/C16H15F3N6O/c1-8(16(26)23-7-12(18)19)24-13-2-3-20-15(25-13)11-6-22-14-10(11)4-9(17)5-21-14/h2-6,8,12H,7H2,1H3,(H,21,22)(H,23,26)(H,20,24,25)/t8-/m1/s1
InChIKeyNZNYGNASZMPMMY-MRVPVSSYSA-N
XLogP2.34
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide (CID 59422376) is (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide is C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)F.
What is the InChIKey of (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide?
The InChIKey is NZNYGNASZMPMMY-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-8(16(26)23-7-12(18)19)24-13-2-3-20-15(25-13)11-6-22-14-10(11)4-9(17)5-21-14/h2-6,8,12H,7H2,1H3,(H,21,22)(H,23,26)(H,20,24,25)/t8-/m1/s1.
What are the key properties of (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide?
(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide has a molecular weight of 364.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 59422376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).