2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

C30H30ClF3N2O3 — CID 175909505

IUPAC2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCOc1cccc2c1N(CC(O)(c1cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n1)C1CC1)CC(C(F)F)=C2
InChIInChI=1S/C30H30ClF3N2O3/c1-29(2,37)22-14-24(35-26(25(22)31)17-7-11-21(32)12-8-17)30(38,20-9-10-20)16-36-15-19(28(33)34)13-18-5-4-6-23(39-3)27(18)36/h4-8,11-14,20,28,37-38H,9-10,15-16H2,1-3H3
InChIKeyKIWNINDZQWUYJG-UHFFFAOYSA-N
MW559.03 g/mol
LogP6.54
Rot. Bonds8

About 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (PubChem CID 175909505) has the molecular formula C30H30ClF3N2O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
PubChem CID175909505
Molecular FormulaC30H30ClF3N2O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Name2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCOc1cccc2c1N(CC(O)(c1cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n1)C1CC1)CC(C(F)F)=C2
InChIInChI=1S/C30H30ClF3N2O3/c1-29(2,37)22-14-24(35-26(25(22)31)17-7-11-21(32)12-8-17)30(38,20-9-10-20)16-36-15-19(28(33)34)13-18-5-4-6-23(39-3)27(18)36/h4-8,11-14,20,28,37-38H,9-10,15-16H2,1-3H3
InChIKeyKIWNINDZQWUYJG-UHFFFAOYSA-N
XLogP6.54
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (CID 175909505) is 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is COc1cccc2c1N(CC(O)(c1cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n1)C1CC1)CC(C(F)F)=C2.
What is the InChIKey of 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The InChIKey is KIWNINDZQWUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N2O3/c1-29(2,37)22-14-24(35-26(25(22)31)17-7-11-21(32)12-8-17)30(38,20-9-10-20)16-36-15-19(28(33)34)13-18-5-4-6-23(39-3)27(18)36/h4-8,11-14,20,28,37-38H,9-10,15-16H2,1-3H3.
What are the key properties of 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol has a molecular weight of 559.03 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[1-cyclopropyl-2-[3-(difluoromethyl)-8-methoxy-2H-quinolin-1-yl]-1-hydroxyethyl]-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 175909505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).