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

C26H25F4N9 — CID 146596286

IUPACN-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H25F4N9/c1-2-32-19-10-15(27)9-17-21-23(39-8-5-20(38-39)26(28,29)30)18(13-33-24(21)37-22(17)19)14-11-34-25(35-12-14)36-16-3-6-31-7-4-16/h5,8-13,16,31-32H,2-4,6-7H2,1H3,(H,33,37)(H,34,35,36)
InChIKeyHSDDOPFKEJJOSU-UHFFFAOYSA-N
MW539.54 g/mol
LogP5.11
Rot. Bonds6

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

N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596286) has the molecular formula C26H25F4N9 and a molecular weight of 539.54 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-[2-(piperidin-4-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-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146596286
Molecular FormulaC26H25F4N9
Molecular Weight539.54 g/mol
Exact Mass539.22
IUPAC NameN-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H25F4N9/c1-2-32-19-10-15(27)9-17-21-23(39-8-5-20(38-39)26(28,29)30)18(13-33-24(21)37-22(17)19)14-11-34-25(35-12-14)36-16-3-6-31-7-4-16/h5,8-13,16,31-32H,2-4,6-7H2,1H3,(H,33,37)(H,34,35,36)
InChIKeyHSDDOPFKEJJOSU-UHFFFAOYSA-N
XLogP5.11
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-[2-(piperidin-4-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-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596286) is N-ethyl-6-fluoro-3-[2-(piperidin-4-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-(piperidin-4-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-(piperidin-4-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(NC4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is HSDDOPFKEJJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N9/c1-2-32-19-10-15(27)9-17-21-23(39-8-5-20(38-39)26(28,29)30)18(13-33-24(21)37-22(17)19)14-11-34-25(35-12-14)36-16-3-6-31-7-4-16/h5,8-13,16,31-32H,2-4,6-7H2,1H3,(H,33,37)(H,34,35,36).
What are the key properties of N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 539.54 g/mol, XLogP of 5.11, 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-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).