2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C28H19Cl2F3N6O3 — CID 170941461

IUPAC2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C28H19Cl2F3N6O3/c29-17-10-21-24(36-13-17)27(42)39(22(26(41)37-21)11-18-3-1-2-8-34-18)14-15-4-6-19(20(30)9-15)25(40)38-23-7-5-16(12-35-23)28(31,32)33/h1-10,12-13,22H,11,14H2,(H,37,41)(H,35,38,40)
InChIKeyAZAKVNMIWDCXAP-UHFFFAOYSA-N
MW615.40 g/mol
LogP5.66
Rot. Bonds6

About 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 170941461) has the molecular formula C28H19Cl2F3N6O3 and a molecular weight of 615.40 g/mol. Its IUPAC name is 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID170941461
Molecular FormulaC28H19Cl2F3N6O3
Molecular Weight615.40 g/mol
Exact Mass614.08
IUPAC Name2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C28H19Cl2F3N6O3/c29-17-10-21-24(36-13-17)27(42)39(22(26(41)37-21)11-18-3-1-2-8-34-18)14-15-4-6-19(20(30)9-15)25(40)38-23-7-5-16(12-35-23)28(31,32)33/h1-10,12-13,22H,11,14H2,(H,37,41)(H,35,38,40)
InChIKeyAZAKVNMIWDCXAP-UHFFFAOYSA-N
XLogP5.66
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.40
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 170941461) is 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AZAKVNMIWDCXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N6O3/c29-17-10-21-24(36-13-17)27(42)39(22(26(41)37-21)11-18-3-1-2-8-34-18)14-15-4-6-19(20(30)9-15)25(40)38-23-7-5-16(12-35-23)28(31,32)33/h1-10,12-13,22H,11,14H2,(H,37,41)(H,35,38,40).
What are the key properties of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 615.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 170941461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).