6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide

C31H26Cl2F3N5O4S — CID 138591611

IUPAC6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C31H26Cl2F3N5O4S/c1-46(43,44)40-29(42)24-11-20(31(34,35)36)19-10-18(4-5-23(19)38-24)41-8-6-30(7-9-41)12-17(13-30)25-27(39-45-28(25)16-2-3-16)26-21(32)14-37-15-22(26)33/h4-5,10-12,14-16H,2-3,6-9,13H2,1H3,(H,40,42)
InChIKeySWWUUKFAGLEZQU-UHFFFAOYSA-N
MW692.55 g/mol
LogP7.25
Rot. Bonds6

About 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide

6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 138591611) has the molecular formula C31H26Cl2F3N5O4S and a molecular weight of 692.55 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID138591611
Molecular FormulaC31H26Cl2F3N5O4S
Molecular Weight692.55 g/mol
Exact Mass691.10
IUPAC Name6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C31H26Cl2F3N5O4S/c1-46(43,44)40-29(42)24-11-20(31(34,35)36)19-10-18(4-5-23(19)38-24)41-8-6-30(7-9-41)12-17(13-30)25-27(39-45-28(25)16-2-3-16)26-21(32)14-37-15-22(26)33/h4-5,10-12,14-16H,2-3,6-9,13H2,1H3,(H,40,42)
InChIKeySWWUUKFAGLEZQU-UHFFFAOYSA-N
XLogP7.25
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.55
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (CID 138591611) is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is CS(=O)(=O)NC(=O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1.
What is the InChIKey of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is SWWUUKFAGLEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F3N5O4S/c1-46(43,44)40-29(42)24-11-20(31(34,35)36)19-10-18(4-5-23(19)38-24)41-8-6-30(7-9-41)12-17(13-30)25-27(39-45-28(25)16-2-3-16)26-21(32)14-37-15-22(26)33/h4-5,10-12,14-16H,2-3,6-9,13H2,1H3,(H,40,42).
What are the key properties of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?
6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 692.55 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-N-methylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 138591611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).