1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one

C56H47F7N12O4 — CID 158526829

IUPAC1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESC.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1.O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1
InChIInChI=1S/C28H22F4N6O2.C27H21F3N6O2.CH4/c29-21-13-19(5-6-20(21)28(30,31)32)38-25(17-3-1-9-33-16-17)14-23(35-38)27(40)36-11-7-18(8-12-36)37-24-4-2-10-34-22(24)15-26(37)39;28-19-11-18(12-20(29)26(19)30)36-24(16-3-1-7-31-15-16)13-22(33-36)27(38)34-9-5-17(6-10-34)35-23-4-2-8-32-21(23)14-25(35)37;/h1-6,9-10,13-14,16,18H,7-8,11-12,15H2;1-4,7-8,11-13,15,17H,5-6,9-10,14H2;1H4
InChIKeyHMWPQONIHANTTD-UHFFFAOYSA-N
MW1085.06 g/mol
LogP9.26
Rot. Bonds8

About 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one

1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 158526829) has the molecular formula C56H47F7N12O4 and a molecular weight of 1085.06 g/mol. Its IUPAC name is 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID158526829
Molecular FormulaC56H47F7N12O4
Molecular Weight1085.06 g/mol
Exact Mass1084.37
IUPAC Name1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESC.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1.O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1
InChIInChI=1S/C28H22F4N6O2.C27H21F3N6O2.CH4/c29-21-13-19(5-6-20(21)28(30,31)32)38-25(17-3-1-9-33-16-17)14-23(35-38)27(40)36-11-7-18(8-12-36)37-24-4-2-10-34-22(24)15-26(37)39;28-19-11-18(12-20(29)26(19)30)36-24(16-3-1-7-31-15-16)13-22(33-36)27(38)34-9-5-17(6-10-34)35-23-4-2-8-32-21(23)14-25(35)37;/h1-6,9-10,13-14,16,18H,7-8,11-12,15H2;1-4,7-8,11-13,15,17H,5-6,9-10,14H2;1H4
InChIKeyHMWPQONIHANTTD-UHFFFAOYSA-N
XLogP9.26
TPSA168.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.06
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 158526829) is 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one is C.O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1.O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ncccc32)CC1.
What is the InChIKey of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is HMWPQONIHANTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2.C27H21F3N6O2.CH4/c29-21-13-19(5-6-20(21)28(30,31)32)38-25(17-3-1-9-33-16-17)14-23(35-38)27(40)36-11-7-18(8-12-36)37-24-4-2-10-34-22(24)15-26(37)39;28-19-11-18(12-20(29)26(19)30)36-24(16-3-1-7-31-15-16)13-22(33-36)27(38)34-9-5-17(6-10-34)35-23-4-2-8-32-21(23)14-25(35)37;/h1-6,9-10,13-14,16,18H,7-8,11-12,15H2;1-4,7-8,11-13,15,17H,5-6,9-10,14H2;1H4.
What are the key properties of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 1085.06 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one;methane;1-[1-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 158526829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).