1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide

C28H29ClF3N7O4 — CID 130300256

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C28H29ClF3N7O4/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43)
InChIKeyBAQRPTTXPKFDPA-UHFFFAOYSA-N
MW620.03 g/mol
LogP3.50
Rot. Bonds9

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide (PubChem CID 130300256) has the molecular formula C28H29ClF3N7O4 and a molecular weight of 620.03 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
PubChem CID130300256
Molecular FormulaC28H29ClF3N7O4
Molecular Weight620.03 g/mol
Exact Mass619.19
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C28H29ClF3N7O4/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43)
InChIKeyBAQRPTTXPKFDPA-UHFFFAOYSA-N
XLogP3.50
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.03
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide (CID 130300256) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
The InChIKey is BAQRPTTXPKFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O4/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide has a molecular weight of 620.03 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 130300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).