N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide

C27H29ClFN7O5 — CID 134191924

IUPACN-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCOCC3)cc12
InChIInChI=1S/C27H29ClFN7O5/c28-20-3-1-2-16(24(20)29)13-31-22(37)14-35(18-5-6-18)23(38)15-36-21-7-4-17(12-19(21)25(33-36)26(30)39)32-27(40)34-8-10-41-11-9-34/h1-4,7,12,18H,5-6,8-11,13-15H2,(H2,30,39)(H,31,37)(H,32,40)
InChIKeyQOSRSLRRPHLRCY-UHFFFAOYSA-N
MW586.02 g/mol
LogP2.10
Rot. Bonds9

About N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide

N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide (PubChem CID 134191924) has the molecular formula C27H29ClFN7O5 and a molecular weight of 586.02 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
PubChem CID134191924
Molecular FormulaC27H29ClFN7O5
Molecular Weight586.02 g/mol
Exact Mass585.19
IUPAC NameN-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCOCC3)cc12
InChIInChI=1S/C27H29ClFN7O5/c28-20-3-1-2-16(24(20)29)13-31-22(37)14-35(18-5-6-18)23(38)15-36-21-7-4-17(12-19(21)25(33-36)26(30)39)32-27(40)34-8-10-41-11-9-34/h1-4,7,12,18H,5-6,8-11,13-15H2,(H2,30,39)(H,31,37)(H,32,40)
InChIKeyQOSRSLRRPHLRCY-UHFFFAOYSA-N
XLogP2.10
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.02
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide (CID 134191924) is N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCOCC3)cc12.
What is the InChIKey of N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?
The InChIKey is QOSRSLRRPHLRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O5/c28-20-3-1-2-16(24(20)29)13-31-22(37)14-35(18-5-6-18)23(38)15-36-21-7-4-17(12-19(21)25(33-36)26(30)39)32-27(40)34-8-10-41-11-9-34/h1-4,7,12,18H,5-6,8-11,13-15H2,(H2,30,39)(H,31,37)(H,32,40).
What are the key properties of N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide?
N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide has a molecular weight of 586.02 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide is sourced from PubChem (CID 134191924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).