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

C19H19ClF4N6O — CID 24885653

IUPAC(2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H19ClF4N6O/c1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30)/t9-,14+/m1/s1
InChIKeyIBVHRFHAVHIOBS-OTYXRUKQSA-N
MW458.85 g/mol
LogP4.32
Rot. Bonds7

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

(2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 24885653) has the molecular formula C19H19ClF4N6O and a molecular weight of 458.85 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID24885653
Molecular FormulaC19H19ClF4N6O
Molecular Weight458.85 g/mol
Exact Mass458.12
IUPAC Name(2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H19ClF4N6O/c1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30)/t9-,14+/m1/s1
InChIKeyIBVHRFHAVHIOBS-OTYXRUKQSA-N
XLogP4.32
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 24885653) is (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is CC[C@@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is IBVHRFHAVHIOBS-OTYXRUKQSA-N. The full InChI is InChI=1S/C19H19ClF4N6O/c1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30)/t9-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
(2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 458.85 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 24885653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).