[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C32H32F3N5O — CID 59727324

IUPAC[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3cccnc3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H32F3N5O/c33-32(34,35)25-10-7-22(8-11-25)19-37-30-18-28(31(41)40-16-4-6-26(40)21-39-14-1-2-15-39)27-17-23(9-12-29(27)38-30)24-5-3-13-36-20-24/h3,5,7-13,17-18,20,26H,1-2,4,6,14-16,19,21H2,(H,37,38)/t26-/m0/s1
InChIKeyVGJUMMZADVGROQ-SANMLTNESA-N
MW559.64 g/mol
LogP6.63
Rot. Bonds7

About [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727324) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727324
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3cccnc3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H32F3N5O/c33-32(34,35)25-10-7-22(8-11-25)19-37-30-18-28(31(41)40-16-4-6-26(40)21-39-14-1-2-15-39)27-17-23(9-12-29(27)38-30)24-5-3-13-36-20-24/h3,5,7-13,17-18,20,26H,1-2,4,6,14-16,19,21H2,(H,37,38)/t26-/m0/s1
InChIKeyVGJUMMZADVGROQ-SANMLTNESA-N
XLogP6.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727324) is [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3cccnc3)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VGJUMMZADVGROQ-SANMLTNESA-N. The full InChI is InChI=1S/C32H32F3N5O/c33-32(34,35)25-10-7-22(8-11-25)19-37-30-18-28(31(41)40-16-4-6-26(40)21-39-14-1-2-15-39)27-17-23(9-12-29(27)38-30)24-5-3-13-36-20-24/h3,5,7-13,17-18,20,26H,1-2,4,6,14-16,19,21H2,(H,37,38)/t26-/m0/s1.
What are the key properties of [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 559.64 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).