(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one

C19H16ClF6N5O — CID 159136178

IUPAC(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one
SMILESC[C@@H](C(=O)CCC(F)(F)F)N(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O/c1-9(14(32)3-4-18(21,22)23)31(2)17-13(19(24,25)26)8-29-16(30-17)12-7-28-15-11(12)5-10(20)6-27-15/h5-9H,3-4H2,1-2H3,(H,27,28)/t9-/m0/s1
InChIKeyKHNFKNGFVNYAMA-VIFPVBQESA-N
MW479.81 g/mol
LogP5.43
Rot. Bonds6

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one (PubChem CID 159136178) has the molecular formula C19H16ClF6N5O and a molecular weight of 479.81 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one
PubChem CID159136178
Molecular FormulaC19H16ClF6N5O
Molecular Weight479.81 g/mol
Exact Mass479.09
IUPAC Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one
SMILESC[C@@H](C(=O)CCC(F)(F)F)N(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O/c1-9(14(32)3-4-18(21,22)23)31(2)17-13(19(24,25)26)8-29-16(30-17)12-7-28-15-11(12)5-10(20)6-27-15/h5-9H,3-4H2,1-2H3,(H,27,28)/t9-/m0/s1
InChIKeyKHNFKNGFVNYAMA-VIFPVBQESA-N
XLogP5.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one with MolForge

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Related Compounds

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 67478632
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
(2R)-2-[[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]propanamide
CID 71549389
(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 89488209
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 70826750
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
CID 158656508
3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
CID 135244644
(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
CID 71253205
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one?
The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one (CID 159136178) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one?
The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one is C[C@@H](C(=O)CCC(F)(F)F)N(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one?
The InChIKey is KHNFKNGFVNYAMA-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16ClF6N5O/c1-9(14(32)3-4-18(21,22)23)31(2)17-13(19(24,25)26)8-29-16(30-17)12-7-28-15-11(12)5-10(20)6-27-15/h5-9H,3-4H2,1-2H3,(H,27,28)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one?
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one has a molecular weight of 479.81 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one is sourced from PubChem (CID 159136178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).