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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide

C33H28Cl2F3N5O4S — CID 138591971

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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C33H28Cl2F3N5O4S/c34-23-15-39-16-24(35)28(23)29-27(30(47-41-29)17-1-2-17)18-13-32(14-18)7-9-43(10-8-32)19-3-6-25-21(11-19)22(33(36,37)38)12-26(40-25)31(44)42-48(45,46)20-4-5-20/h3,6,11-13,15-17,20H,1-2,4-5,7-10,14H2,(H,42,44)
InChIKeyHTHPAACRKWVYKH-UHFFFAOYSA-N
MW718.59 g/mol
LogP7.78
Rot. Bonds7

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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 138591971) has the molecular formula C33H28Cl2F3N5O4S and a molecular weight of 718.59 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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID138591971
Molecular FormulaC33H28Cl2F3N5O4S
Molecular Weight718.59 g/mol
Exact Mass717.12
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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C33H28Cl2F3N5O4S/c34-23-15-39-16-24(35)28(23)29-27(30(47-41-29)17-1-2-17)18-13-32(14-18)7-9-43(10-8-32)19-3-6-25-21(11-19)22(33(36,37)38)12-26(40-25)31(44)42-48(45,46)20-4-5-20/h3,6,11-13,15-17,20H,1-2,4-5,7-10,14H2,(H,42,44)
InChIKeyHTHPAACRKWVYKH-UHFFFAOYSA-N
XLogP7.78
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.59
LogP ≤ 57.78
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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide (CID 138591971) 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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is O=C(NS(=O)(=O)C1CC1)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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is HTHPAACRKWVYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3N5O4S/c34-23-15-39-16-24(35)28(23)29-27(30(47-41-29)17-1-2-17)18-13-32(14-18)7-9-43(10-8-32)19-3-6-25-21(11-19)22(33(36,37)38)12-26(40-25)31(44)42-48(45,46)20-4-5-20/h3,6,11-13,15-17,20H,1-2,4-5,7-10,14H2,(H,42,44).
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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 718.59 g/mol, XLogP of 7.78, 7 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-cyclopropylsulfonyl-4-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 138591971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).