(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C19H18ClF4N5O — CID 59374551

IUPAC(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c3ccc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H18ClF4N5O/c1-9(2)15(18(30)27-8-19(22,23)24)28-17-13(21)7-26-16(29-17)12-6-25-14-4-3-10(20)5-11(12)14/h3-7,9,15,25H,8H2,1-2H3,(H,27,30)(H,26,28,29)/t15-/m1/s1
InChIKeyASHKEUVGPMTJSZ-OAHLLOKOSA-N
MW443.83 g/mol
LogP4.53
Rot. Bonds6

About (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374551) has the molecular formula C19H18ClF4N5O and a molecular weight of 443.83 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374551
Molecular FormulaC19H18ClF4N5O
Molecular Weight443.83 g/mol
Exact Mass443.11
IUPAC Name(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c3ccc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H18ClF4N5O/c1-9(2)15(18(30)27-8-19(22,23)24)28-17-13(21)7-26-16(29-17)12-6-25-14-4-3-10(20)5-11(12)14/h3-7,9,15,25H,8H2,1-2H3,(H,27,30)(H,26,28,29)/t15-/m1/s1
InChIKeyASHKEUVGPMTJSZ-OAHLLOKOSA-N
XLogP4.53
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59374551) is (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1nc(-c2c[nH]c3ccc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ASHKEUVGPMTJSZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18ClF4N5O/c1-9(2)15(18(30)27-8-19(22,23)24)28-17-13(21)7-26-16(29-17)12-6-25-14-4-3-10(20)5-11(12)14/h3-7,9,15,25H,8H2,1-2H3,(H,27,30)(H,26,28,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 443.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).