4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid

C29H30ClF2N5O5 — CID 165164018

About 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid

4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 165164018) has the molecular formula C29H30ClF2N5O5 and a molecular weight of 602.04 g/mol. Its IUPAC name is 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 165164018
• Molecular Formula: C29H30ClF2N5O5
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(NC(=O)CCC(=O)O)C21
• InChI: InChI=1S/C29H30ClF2N5O5/c1-15(2)37-26-20(19-7-8-23(27(19)37)35-24(38)9-10-25(39)40)13-16(14-21(26)22-11-12-33-36-22)28(41)34-17-3-5-18(6-4-17)42-29(30,31)32/h3-6,11-15,19,23,27H,7-10H2,1-2H3,(H,33,36)(H,34,41)(H,35,38)(H,39,40)
• InChIKey: HHBVKXQCLYEROT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid (CID 165164018) is 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(NC(=O)CCC(=O)O)C21.

What is the InChIKey of 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The InChIKey is HHBVKXQCLYEROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O5/c1-15(2)37-26-20(19-7-8-23(27(19)37)35-24(38)9-10-25(39)40)13-16(14-21(26)22-11-12-33-36-22)28(41)34-17-3-5-18(6-4-17)42-29(30,31)32/h3-6,11-15,19,23,27H,7-10H2,1-2H3,(H,33,36)(H,34,41)(H,35,38)(H,39,40).

What are the key properties of 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 602.04 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).