4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C30H30ClF4N3O5 — CID 129094863

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)CC1
InChIInChI=1S/C30H30ClF4N3O5/c31-20-3-1-2-19(29(10-11-29)30(33,34)35)24(20)27(41)38-22-12-17(26(40)37-13-21(32)23(39)14-37)8-9-18(22)25(36-38)15-4-6-16(7-5-15)28(42)43/h1-4,16-17,21,23,39H,5-14H2,(H,42,43)/t16?,17?,21-,23+/m0/s1
InChIKeyOYKSKFGHZKUKAZ-HFDKMXLISA-N
MW624.03 g/mol
LogP4.73
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129094863) has the molecular formula C30H30ClF4N3O5 and a molecular weight of 624.03 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129094863
Molecular FormulaC30H30ClF4N3O5
Molecular Weight624.03 g/mol
Exact Mass623.18
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)CC1
InChIInChI=1S/C30H30ClF4N3O5/c31-20-3-1-2-19(29(10-11-29)30(33,34)35)24(20)27(41)38-22-12-17(26(40)37-13-21(32)23(39)14-37)8-9-18(22)25(36-38)15-4-6-16(7-5-15)28(42)43/h1-4,16-17,21,23,39H,5-14H2,(H,42,43)/t16?,17?,21-,23+/m0/s1
InChIKeyOYKSKFGHZKUKAZ-HFDKMXLISA-N
XLogP4.73
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.03
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129094863) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OYKSKFGHZKUKAZ-HFDKMXLISA-N. The full InChI is InChI=1S/C30H30ClF4N3O5/c31-20-3-1-2-19(29(10-11-29)30(33,34)35)24(20)27(41)38-22-12-17(26(40)37-13-21(32)23(39)14-37)8-9-18(22)25(36-38)15-4-6-16(7-5-15)28(42)43/h1-4,16-17,21,23,39H,5-14H2,(H,42,43)/t16?,17?,21-,23+/m0/s1.
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 624.03 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129094863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).