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

C17H16F4N6O — CID 59422114

IUPACN-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)F
InChIInChI=1S/C17H16F4N6O/c1-17(2,16(28)25-7-12(20)21)27-15-11(19)6-24-14(26-15)10-5-23-13-9(10)3-8(18)4-22-13/h3-6,12H,7H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyIPMRGPFWBGTHJS-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.87
Rot. Bonds6

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

N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (PubChem CID 59422114) has the molecular formula C17H16F4N6O and a molecular weight of 396.35 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
PubChem CID59422114
Molecular FormulaC17H16F4N6O
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC NameN-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)F
InChIInChI=1S/C17H16F4N6O/c1-17(2,16(28)25-7-12(20)21)27-15-11(19)6-24-14(26-15)10-5-23-13-9(10)3-8(18)4-22-13/h3-6,12H,7H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyIPMRGPFWBGTHJS-UHFFFAOYSA-N
XLogP2.87
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (CID 59422114) is N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The InChIKey is IPMRGPFWBGTHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O/c1-17(2,16(28)25-7-12(20)21)27-15-11(19)6-24-14(26-15)10-5-23-13-9(10)3-8(18)4-22-13/h3-6,12H,7H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27).
What are the key properties of N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide has a molecular weight of 396.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 59422114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).