5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H22ClF3N4O2 — CID 71185436

IUPAC5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc(Cl)cc32)ccc1F
InChIInChI=1S/C30H22ClF3N4O2/c31-20-5-3-18-7-9-38(27(18)14-20)16-28(39)37-26(12-17-10-21(32)15-22(33)11-17)29-23(2-1-8-36-29)19-4-6-25(34)24(13-19)30(35)40/h1-11,13-15,26H,12,16H2,(H2,35,40)(H,37,39)
InChIKeyAKYRZAFWNQIWEA-UHFFFAOYSA-N
MW562.98 g/mol
LogP5.97
Rot. Bonds8

About 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185436) has the molecular formula C30H22ClF3N4O2 and a molecular weight of 562.98 g/mol. Its IUPAC name is 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71185436
Molecular FormulaC30H22ClF3N4O2
Molecular Weight562.98 g/mol
Exact Mass562.14
IUPAC Name5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc(Cl)cc32)ccc1F
InChIInChI=1S/C30H22ClF3N4O2/c31-20-5-3-18-7-9-38(27(18)14-20)16-28(39)37-26(12-17-10-21(32)15-22(33)11-17)29-23(2-1-8-36-29)19-4-6-25(34)24(13-19)30(35)40/h1-11,13-15,26H,12,16H2,(H2,35,40)(H,37,39)
InChIKeyAKYRZAFWNQIWEA-UHFFFAOYSA-N
XLogP5.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185436) is 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc(Cl)cc32)ccc1F.
What is the InChIKey of 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is AKYRZAFWNQIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N4O2/c31-20-5-3-18-7-9-38(27(18)14-20)16-28(39)37-26(12-17-10-21(32)15-22(33)11-17)29-23(2-1-8-36-29)19-4-6-25(34)24(13-19)30(35)40/h1-11,13-15,26H,12,16H2,(H2,35,40)(H,37,39).
What are the key properties of 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 562.98 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).