3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C24H21F4N9 — CID 162649493

IUPAC3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C24H21F4N9/c1-2-30-17-6-13(25)5-15-19-21(37-4-3-18(36-37)24(26,27)28)16(11-31-22(19)35-20(15)17)12-7-32-23(33-8-12)34-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyDSQLFBHMYSSGHV-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.33
Rot. Bonds6

About 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 162649493) has the molecular formula C24H21F4N9 and a molecular weight of 511.49 g/mol. Its IUPAC name is 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID162649493
Molecular FormulaC24H21F4N9
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC Name3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C24H21F4N9/c1-2-30-17-6-13(25)5-15-19-21(37-4-3-18(36-37)24(26,27)28)16(11-31-22(19)35-20(15)17)12-7-32-23(33-8-12)34-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyDSQLFBHMYSSGHV-UHFFFAOYSA-N
XLogP4.33
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 162649493) is 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is DSQLFBHMYSSGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N9/c1-2-30-17-6-13(25)5-15-19-21(37-4-3-18(36-37)24(26,27)28)16(11-31-22(19)35-20(15)17)12-7-32-23(33-8-12)34-14-9-29-10-14/h3-8,11,14,29-30H,2,9-10H2,1H3,(H,31,35)(H,32,33,34).
What are the key properties of 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 511.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-3-ylamino)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 162649493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).