3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide

C30H29ClF3N7O4 — CID 170072187

IUPAC3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(N3CCCC(F)(F)C3)cc(Cl)c2F)C2CC2)c2cc(C(=O)N=[N+]=[N-])ccc12
InChIInChI=1S/C30H29ClF3N7O4/c1-17(42)23-13-40(25-10-18(3-6-22(23)25)29(45)37-38-35)15-27(44)41(20-4-5-20)14-26(43)36-12-19-9-21(11-24(31)28(19)32)39-8-2-7-30(33,34)16-39/h3,6,9-11,13,20H,2,4-5,7-8,12,14-16H2,1H3,(H,36,43)
InChIKeyFKVMZWCLCBFZIG-UHFFFAOYSA-N
MW644.05 g/mol
LogP5.63
Rot. Bonds10

About 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide

3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide (PubChem CID 170072187) has the molecular formula C30H29ClF3N7O4 and a molecular weight of 644.05 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide
PubChem CID170072187
Molecular FormulaC30H29ClF3N7O4
Molecular Weight644.05 g/mol
Exact Mass643.19
IUPAC Name3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(N3CCCC(F)(F)C3)cc(Cl)c2F)C2CC2)c2cc(C(=O)N=[N+]=[N-])ccc12
InChIInChI=1S/C30H29ClF3N7O4/c1-17(42)23-13-40(25-10-18(3-6-22(23)25)29(45)37-38-35)15-27(44)41(20-4-5-20)14-26(43)36-12-19-9-21(11-24(31)28(19)32)39-8-2-7-30(33,34)16-39/h3,6,9-11,13,20H,2,4-5,7-8,12,14-16H2,1H3,(H,36,43)
InChIKeyFKVMZWCLCBFZIG-UHFFFAOYSA-N
XLogP5.63
TPSA140.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.05
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide?
The IUPAC name of 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide (CID 170072187) is 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cc(N3CCCC(F)(F)C3)cc(Cl)c2F)C2CC2)c2cc(C(=O)N=[N+]=[N-])ccc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide?
The InChIKey is FKVMZWCLCBFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N7O4/c1-17(42)23-13-40(25-10-18(3-6-22(23)25)29(45)37-38-35)15-27(44)41(20-4-5-20)14-26(43)36-12-19-9-21(11-24(31)28(19)32)39-8-2-7-30(33,34)16-39/h3,6,9-11,13,20H,2,4-5,7-8,12,14-16H2,1H3,(H,36,43).
What are the key properties of 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide?
3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide has a molecular weight of 644.05 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[[3-chloro-5-(3,3-difluoropiperidin-1-yl)-2-fluorophenyl]methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-6-carbonyl azide is sourced from PubChem (CID 170072187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).