[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C34H29ClF3N7O — CID 118006283

IUPAC[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C34H29ClF3N7O/c1-43-21-39-20-30(43)33(46,24-8-12-29(40-19-24)34(36,37)38)23-7-11-28-26(18-23)31(35)27(32(42-28)44-14-2-3-15-44)17-22-5-9-25(10-6-22)45-16-4-13-41-45/h4-13,16,18-21,46H,2-3,14-15,17H2,1H3
InChIKeyKYTCOJZMUFOUOG-UHFFFAOYSA-N
MW644.10 g/mol
LogP6.70
Rot. Bonds7

About [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006283) has the molecular formula C34H29ClF3N7O and a molecular weight of 644.10 g/mol. Its IUPAC name is [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006283
Molecular FormulaC34H29ClF3N7O
Molecular Weight644.10 g/mol
Exact Mass643.21
IUPAC Name[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C34H29ClF3N7O/c1-43-21-39-20-30(43)33(46,24-8-12-29(40-19-24)34(36,37)38)23-7-11-28-26(18-23)31(35)27(32(42-28)44-14-2-3-15-44)17-22-5-9-25(10-6-22)45-16-4-13-41-45/h4-13,16,18-21,46H,2-3,14-15,17H2,1H3
InChIKeyKYTCOJZMUFOUOG-UHFFFAOYSA-N
XLogP6.70
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006283) is [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is KYTCOJZMUFOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF3N7O/c1-43-21-39-20-30(43)33(46,24-8-12-29(40-19-24)34(36,37)38)23-7-11-28-26(18-23)31(35)27(32(42-28)44-14-2-3-15-44)17-22-5-9-25(10-6-22)45-16-4-13-41-45/h4-13,16,18-21,46H,2-3,14-15,17H2,1H3.
What are the key properties of [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 644.10 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]-2-pyrrolidin-1-ylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).