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

C17H16ClF3N6OS — CID 59422191

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16ClF3N6OS/c1-29-7-12(16(28)25-8-17(19,20)21)26-13-2-3-22-15(27-13)11-6-24-14-10(11)4-9(18)5-23-14/h2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t12-/m0/s1
InChIKeySQCBJONBZACLIB-LBPRGKRZSA-N
MW444.87 g/mol
LogP3.50
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59422191) has the molecular formula C17H16ClF3N6OS and a molecular weight of 444.87 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID59422191
Molecular FormulaC17H16ClF3N6OS
Molecular Weight444.87 g/mol
Exact Mass444.07
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16ClF3N6OS/c1-29-7-12(16(28)25-8-17(19,20)21)26-13-2-3-22-15(27-13)11-6-24-14-10(11)4-9(18)5-23-14/h2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t12-/m0/s1
InChIKeySQCBJONBZACLIB-LBPRGKRZSA-N
XLogP3.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-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)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 59422191) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-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)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CSC[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SQCBJONBZACLIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClF3N6OS/c1-29-7-12(16(28)25-8-17(19,20)21)26-13-2-3-22-15(27-13)11-6-24-14-10(11)4-9(18)5-23-14/h2-6,12H,7-8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 444.87 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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)pyrimidin-4-yl]amino]-3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59422191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).