(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol

C23H19F4N7O — CID 146646130

IUPAC(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc([C@H](C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H19F4N7O/c1-3-28-16-7-13(24)6-14-18-20(34-5-4-17(33-34)23(25,26)27)15(10-31-22(18)32-19(14)16)12-8-29-21(11(2)35)30-9-12/h4-11,28,35H,3H2,1-2H3,(H,31,32)/t11-/m0/s1
InChIKeyWWDZXTBVQUPXCH-NSHDSACASA-N
MW485.45 g/mol
LogP5.00
Rot. Bonds5

About (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol

(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol (PubChem CID 146646130) has the molecular formula C23H19F4N7O and a molecular weight of 485.45 g/mol. Its IUPAC name is (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol
PubChem CID146646130
Molecular FormulaC23H19F4N7O
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc([C@H](C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C23H19F4N7O/c1-3-28-16-7-13(24)6-14-18-20(34-5-4-17(33-34)23(25,26)27)15(10-31-22(18)32-19(14)16)12-8-29-21(11(2)35)30-9-12/h4-11,28,35H,3H2,1-2H3,(H,31,32)/t11-/m0/s1
InChIKeyWWDZXTBVQUPXCH-NSHDSACASA-N
XLogP5.00
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol (CID 146646130) is (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc([C@H](C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol?
The InChIKey is WWDZXTBVQUPXCH-NSHDSACASA-N. The full InChI is InChI=1S/C23H19F4N7O/c1-3-28-16-7-13(24)6-14-18-20(34-5-4-17(33-34)23(25,26)27)15(10-31-22(18)32-19(14)16)12-8-29-21(11(2)35)30-9-12/h4-11,28,35H,3H2,1-2H3,(H,31,32)/t11-/m0/s1.
What are the key properties of (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol?
(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol has a molecular weight of 485.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 146646130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).