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FAEFNDUEVYMMAB-VWLOTQADSA-N

C28H28ClF3N10 — CID 134212242

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnn4ncccc34)cc12
InChIInChI=1S/C28H28ClF3N10/c1-26(2,3)15-35-23-16(11-33)12-34-24-18(23)9-17(10-20(24)29)38-25(19-13-37-42-22(19)5-4-8-36-42)21-14-41(40-39-21)27(6-7-27)28(30,31)32/h4-5,8-10,12-14,25,38-40H,6-7,15H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyFAEFNDUEVYMMAB-VWLOTQADSA-N
MW597.05 g/mol
LogP5.67
Rot. Bonds7

About FAEFNDUEVYMMAB-VWLOTQADSA-N

FAEFNDUEVYMMAB-VWLOTQADSA-N (PubChem CID 134212242) has the molecular formula C28H28ClF3N10 and a molecular weight of 597.05 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound NameFAEFNDUEVYMMAB-VWLOTQADSA-N
PubChem CID134212242
Molecular FormulaC28H28ClF3N10
Molecular Weight597.05 g/mol
Exact Mass596.21
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnn4ncccc34)cc12
InChIInChI=1S/C28H28ClF3N10/c1-26(2,3)15-35-23-16(11-33)12-34-24-18(23)9-17(10-20(24)29)38-25(19-13-37-42-22(19)5-4-8-36-42)21-14-41(40-39-21)27(6-7-27)28(30,31)32/h4-5,8-10,12-14,25,38-40H,6-7,15H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyFAEFNDUEVYMMAB-VWLOTQADSA-N
XLogP5.67
TPSA118.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of FAEFNDUEVYMMAB-VWLOTQADSA-N?
The IUPAC name of FAEFNDUEVYMMAB-VWLOTQADSA-N (CID 134212242) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for FAEFNDUEVYMMAB-VWLOTQADSA-N?
The canonical SMILES for FAEFNDUEVYMMAB-VWLOTQADSA-N is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnn4ncccc34)cc12.
What is the InChIKey of FAEFNDUEVYMMAB-VWLOTQADSA-N?
The InChIKey is FAEFNDUEVYMMAB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClF3N10/c1-26(2,3)15-35-23-16(11-33)12-34-24-18(23)9-17(10-20(24)29)38-25(19-13-37-42-22(19)5-4-8-36-42)21-14-41(40-39-21)27(6-7-27)28(30,31)32/h4-5,8-10,12-14,25,38-40H,6-7,15H2,1-3H3,(H,34,35)/t25-/m0/s1.
What are the key properties of FAEFNDUEVYMMAB-VWLOTQADSA-N?
FAEFNDUEVYMMAB-VWLOTQADSA-N has a molecular weight of 597.05 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for FAEFNDUEVYMMAB-VWLOTQADSA-N is sourced from PubChem (CID 134212242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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