(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide

C19H17ClF4N6O — CID 24884617

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c20-10-4-11-12(6-26-15(11)25-5-10)16-27-7-13(21)17(30-16)29-14(3-9-1-2-9)18(31)28-8-19(22,23)24/h4-7,9,14H,1-3,8H2,(H,25,26)(H,28,31)(H,27,29,30)/t14-/m1/s1
InChIKeyCFXBFDIAOAZNCK-CQSZACIVSA-N
MW456.83 g/mol
LogP4.07
Rot. Bonds7

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 24884617) has the molecular formula C19H17ClF4N6O and a molecular weight of 456.83 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID24884617
Molecular FormulaC19H17ClF4N6O
Molecular Weight456.83 g/mol
Exact Mass456.11
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c20-10-4-11-12(6-26-15(11)25-5-10)16-27-7-13(21)17(30-16)29-14(3-9-1-2-9)18(31)28-8-19(22,23)24/h4-7,9,14H,1-3,8H2,(H,25,26)(H,28,31)(H,27,29,30)/t14-/m1/s1
InChIKeyCFXBFDIAOAZNCK-CQSZACIVSA-N
XLogP4.07
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide (CID 24884617) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide is O=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is CFXBFDIAOAZNCK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17ClF4N6O/c20-10-4-11-12(6-26-15(11)25-5-10)16-27-7-13(21)17(30-16)29-14(3-9-1-2-9)18(31)28-8-19(22,23)24/h4-7,9,14H,1-3,8H2,(H,25,26)(H,28,31)(H,27,29,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 456.83 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 24884617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).