N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide

C27H29ClF3N5O3 — CID 175278304

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1ncc2cc(C(=O)N3CCCC(F)(F)C3)ccc21
InChIInChI=1S/C27H29ClF3N5O3/c1-17(2)35(14-23(37)32-12-19-5-3-6-21(28)25(19)29)24(38)15-36-22-8-7-18(11-20(22)13-33-36)26(39)34-10-4-9-27(30,31)16-34/h3,5-8,11,13,17H,4,9-10,12,14-16H2,1-2H3,(H,32,37)
InChIKeyILHQZZYBPDELTQ-UHFFFAOYSA-N
MW564.01 g/mol
LogP4.25
Rot. Bonds8

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 175278304) has the molecular formula C27H29ClF3N5O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide
PubChem CID175278304
Molecular FormulaC27H29ClF3N5O3
Molecular Weight564.01 g/mol
Exact Mass563.19
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1ncc2cc(C(=O)N3CCCC(F)(F)C3)ccc21
InChIInChI=1S/C27H29ClF3N5O3/c1-17(2)35(14-23(37)32-12-19-5-3-6-21(28)25(19)29)24(38)15-36-22-8-7-18(11-20(22)13-33-36)26(39)34-10-4-9-27(30,31)16-34/h3,5-8,11,13,17H,4,9-10,12,14-16H2,1-2H3,(H,32,37)
InChIKeyILHQZZYBPDELTQ-UHFFFAOYSA-N
XLogP4.25
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide (CID 175278304) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1ncc2cc(C(=O)N3CCCC(F)(F)C3)ccc21.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ILHQZZYBPDELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O3/c1-17(2)35(14-23(37)32-12-19-5-3-6-21(28)25(19)29)24(38)15-36-22-8-7-18(11-20(22)13-33-36)26(39)34-10-4-9-27(30,31)16-34/h3,5-8,11,13,17H,4,9-10,12,14-16H2,1-2H3,(H,32,37).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide?
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 564.01 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-2-[5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 175278304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).