5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

C30H31ClFN7O4 — CID 130299562

IUPAC5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C30H31ClFN7O4/c1-18(2)38(16-25(40)34-15-20-9-6-10-23(31)27(20)32)26(41)17-39-24-12-11-21(13-22(24)28(37-39)29(33)42)36-30(43)35-14-19-7-4-3-5-8-19/h3-13,18H,14-17H2,1-2H3,(H2,33,42)(H,34,40)(H2,35,36,43)
InChIKeyDIRBIBHRYYCBDE-UHFFFAOYSA-N
MW608.07 g/mol
LogP3.80
Rot. Bonds11

About 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299562) has the molecular formula C30H31ClFN7O4 and a molecular weight of 608.07 g/mol. Its IUPAC name is 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299562
Molecular FormulaC30H31ClFN7O4
Molecular Weight608.07 g/mol
Exact Mass607.21
IUPAC Name5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C30H31ClFN7O4/c1-18(2)38(16-25(40)34-15-20-9-6-10-23(31)27(20)32)26(41)17-39-24-12-11-21(13-22(24)28(37-39)29(33)42)36-30(43)35-14-19-7-4-3-5-8-19/h3-13,18H,14-17H2,1-2H3,(H2,33,42)(H,34,40)(H2,35,36,43)
InChIKeyDIRBIBHRYYCBDE-UHFFFAOYSA-N
XLogP3.80
TPSA151.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.07
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299562) is 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)NCc3ccccc3)ccc21.
What is the InChIKey of 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is DIRBIBHRYYCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O4/c1-18(2)38(16-25(40)34-15-20-9-6-10-23(31)27(20)32)26(41)17-39-24-12-11-21(13-22(24)28(37-39)29(33)42)36-30(43)35-14-19-7-4-3-5-8-19/h3-13,18H,14-17H2,1-2H3,(H2,33,42)(H,34,40)(H2,35,36,43).
What are the key properties of 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 608.07 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).