1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C18H15ClF4N6O — CID 24885069

IUPAC1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC1
InChIInChI=1S/C18H15ClF4N6O/c19-9-4-10-11(6-25-13(10)24-5-9)14-26-7-12(20)15(28-14)29-17(2-1-3-17)16(30)27-8-18(21,22)23/h4-7H,1-3,8H2,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyDFQCDNKJVYVLPK-UHFFFAOYSA-N
MW442.80 g/mol
LogP3.83
Rot. Bonds5

About 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 24885069) has the molecular formula C18H15ClF4N6O and a molecular weight of 442.80 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID24885069
Molecular FormulaC18H15ClF4N6O
Molecular Weight442.80 g/mol
Exact Mass442.09
IUPAC Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC1
InChIInChI=1S/C18H15ClF4N6O/c19-9-4-10-11(6-25-13(10)24-5-9)14-26-7-12(20)15(28-14)29-17(2-1-3-17)16(30)27-8-18(21,22)23/h4-7H,1-3,8H2,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyDFQCDNKJVYVLPK-UHFFFAOYSA-N
XLogP3.83
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 59422203
CID 59422203
CID 11675388
CID 11675388
CID 57598054
CID 57598054
CID 67969330
CID 67969330
CID 52941544
CID 52941544
CID 52942736
CID 52942736
CID 42602095
CID 42602095
CID 42602096
CID 42602096
CID 42602178
CID 42602178
CID 42602264
CID 42602264
CID 45141812
CID 45141812
CID 45141813
CID 45141813

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 24885069) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC1.
What is the InChIKey of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is DFQCDNKJVYVLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N6O/c19-9-4-10-11(6-25-13(10)24-5-9)14-26-7-12(20)15(28-14)29-17(2-1-3-17)16(30)27-8-18(21,22)23/h4-7H,1-3,8H2,(H,24,25)(H,27,30)(H,26,28,29).
What are the key properties of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 442.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 24885069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).