1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one

C29H20ClF6N5O2 — CID 147580568

IUPAC1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one
SMILESO=C(c1cc(-c2ccc(Cl)nc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1
InChIInChI=1S/C29H20ClF6N5O2/c30-24-6-2-16(14-37-24)23-13-22(38-41(23)18-3-4-19(21(32)12-18)29(34,35)36)28(43)39-9-7-17(8-10-39)40-25(42)11-15-1-5-20(31)26(33)27(15)40/h1-6,12-14,17H,7-11H2
InChIKeyFWIJVVSSJWEQGE-UHFFFAOYSA-N
MW619.95 g/mol
LogP6.22
Rot. Bonds4

About 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one

1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one (PubChem CID 147580568) has the molecular formula C29H20ClF6N5O2 and a molecular weight of 619.95 g/mol. Its IUPAC name is 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one.

Molecular Properties

Compound Name1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one
PubChem CID147580568
Molecular FormulaC29H20ClF6N5O2
Molecular Weight619.95 g/mol
Exact Mass619.12
IUPAC Name1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one
SMILESO=C(c1cc(-c2ccc(Cl)nc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1
InChIInChI=1S/C29H20ClF6N5O2/c30-24-6-2-16(14-37-24)23-13-22(38-41(23)18-3-4-19(21(32)12-18)29(34,35)36)28(43)39-9-7-17(8-10-39)40-25(42)11-15-1-5-20(31)26(33)27(15)40/h1-6,12-14,17H,7-11H2
InChIKeyFWIJVVSSJWEQGE-UHFFFAOYSA-N
XLogP6.22
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.95
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one?
The IUPAC name of 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one (CID 147580568) is 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one.
What is the SMILES notation for 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one?
The canonical SMILES for 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one is O=C(c1cc(-c2ccc(Cl)nc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1.
What is the InChIKey of 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one?
The InChIKey is FWIJVVSSJWEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF6N5O2/c30-24-6-2-16(14-37-24)23-13-22(38-41(23)18-3-4-19(21(32)12-18)29(34,35)36)28(43)39-9-7-17(8-10-39)40-25(42)11-15-1-5-20(31)26(33)27(15)40/h1-6,12-14,17H,7-11H2.
What are the key properties of 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one?
1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one has a molecular weight of 619.95 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(6-chloro-3-pyridinyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-6,7-difluoro-3H-indol-2-one is sourced from PubChem (CID 147580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).