N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C29H32ClF3N6O4 — CID 130299994

IUPACN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H32ClF3N6O4/c1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43)
InChIKeyBRQWWRWVRGYGPG-UHFFFAOYSA-N
MW621.06 g/mol
LogP4.45
Rot. Bonds9

About N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 130299994) has the molecular formula C29H32ClF3N6O4 and a molecular weight of 621.06 g/mol. Its IUPAC name is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide
PubChem CID130299994
Molecular FormulaC29H32ClF3N6O4
Molecular Weight621.06 g/mol
Exact Mass620.21
IUPAC NameN-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H32ClF3N6O4/c1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43)
InChIKeyBRQWWRWVRGYGPG-UHFFFAOYSA-N
XLogP4.45
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.06
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 130299994) is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The InChIKey is BRQWWRWVRGYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4/c1-17(40)27-21-12-19(35-28(43)37-11-3-10-29(32,33)16-37)6-9-23(21)39(36-27)15-25(42)38(20-7-8-20)14-24(41)34-13-18-4-2-5-22(30)26(18)31/h2,4-6,9,12,17,20,40H,3,7-8,10-11,13-16H2,1H3,(H,34,41)(H,35,43).
What are the key properties of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 621.06 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 130299994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).