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

C30H26ClF4N3O5 — CID 122492618

IUPAC4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)c(F)c1
InChIInChI=1S/C30H26ClF4N3O5/c31-19-3-1-2-18(30(8-9-30)29(34)35)24(19)27(41)38-22-11-14(26(40)37-12-21(33)23(39)13-37)4-7-17(22)25(36-38)16-6-5-15(28(42)43)10-20(16)32/h1-3,5-6,10,14,21,23,29,39H,4,7-9,11-13H2,(H,42,43)/t14?,21-,23+/m0/s1
InChIKeyIWHYDGNRLCTJJV-SUHIWKJASA-N
MW620.00 g/mol
LogP4.67
Rot. Bonds6

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

4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492618) has the molecular formula C30H26ClF4N3O5 and a molecular weight of 620.00 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492618
Molecular FormulaC30H26ClF4N3O5
Molecular Weight620.00 g/mol
Exact Mass619.15
IUPAC Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)c(F)c1
InChIInChI=1S/C30H26ClF4N3O5/c31-19-3-1-2-18(30(8-9-30)29(34)35)24(19)27(41)38-22-11-14(26(40)37-12-21(33)23(39)13-37)4-7-17(22)25(36-38)16-6-5-15(28(42)43)10-20(16)32/h1-3,5-6,10,14,21,23,29,39H,4,7-9,11-13H2,(H,42,43)/t14?,21-,23+/m0/s1
InChIKeyIWHYDGNRLCTJJV-SUHIWKJASA-N
XLogP4.67
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492618) is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)F)CC3)c3c2CCC(C(=O)N2C[C@@H](O)[C@@H](F)C2)C3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is IWHYDGNRLCTJJV-SUHIWKJASA-N. The full InChI is InChI=1S/C30H26ClF4N3O5/c31-19-3-1-2-18(30(8-9-30)29(34)35)24(19)27(41)38-22-11-14(26(40)37-12-21(33)23(39)13-37)4-7-17(22)25(36-38)16-6-5-15(28(42)43)10-20(16)32/h1-3,5-6,10,14,21,23,29,39H,4,7-9,11-13H2,(H,42,43)/t14?,21-,23+/m0/s1.
What are the key properties of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 620.00 g/mol, XLogP of 4.67, 6 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-(difluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).