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

C25H23F4N9 — CID 146596294

IUPACN-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H23F4N9/c1-2-31-18-8-14(26)7-16-20-22(38-6-4-19(37-38)25(27,28)29)17(12-32-23(20)36-21(16)18)13-9-33-24(34-10-13)35-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyCSHLSESUCRGHSN-UHFFFAOYSA-N
MW525.51 g/mol
LogP4.72
Rot. Bonds6

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

N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596294) has the molecular formula C25H23F4N9 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146596294
Molecular FormulaC25H23F4N9
Molecular Weight525.51 g/mol
Exact Mass525.20
IUPAC NameN-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H23F4N9/c1-2-31-18-8-14(26)7-16-20-22(38-6-4-19(37-38)25(27,28)29)17(12-32-23(20)36-21(16)18)13-9-33-24(34-10-13)35-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyCSHLSESUCRGHSN-UHFFFAOYSA-N
XLogP4.72
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596294) is N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is CSHLSESUCRGHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N9/c1-2-31-18-8-14(26)7-16-20-22(38-6-4-19(37-38)25(27,28)29)17(12-32-23(20)36-21(16)18)13-9-33-24(34-10-13)35-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,36)(H,33,34,35).
What are the key properties of N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 525.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-[2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).