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

C18H18ClF3N6O — CID 24885066

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6O/c1-2-3-13(17(29)26-9-18(20,21)22)27-14-4-5-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h4-8,13H,2-3,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1
InChIKeyRMTYFZOGKZLQAC-CYBMUJFWSA-N
MW426.83 g/mol
LogP3.93
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 24885066) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID24885066
Molecular FormulaC18H18ClF3N6O
Molecular Weight426.83 g/mol
Exact Mass426.12
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6O/c1-2-3-13(17(29)26-9-18(20,21)22)27-14-4-5-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h4-8,13H,2-3,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1
InChIKeyRMTYFZOGKZLQAC-CYBMUJFWSA-N
XLogP3.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide (CID 24885066) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide is CCC[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]-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is RMTYFZOGKZLQAC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c1-2-3-13(17(29)26-9-18(20,21)22)27-14-4-5-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h4-8,13H,2-3,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 426.83 g/mol, XLogP of 3.93, 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)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 24885066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).