2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C30H23ClF3N5O3S — CID 166043614

IUPAC2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[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)c3sc(C4CC4)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C30H23ClF3N5O3S/c31-21-11-16(4-8-20(21)27(40)38-25-9-7-18(14-36-25)30(32,33)34)15-39-23(12-19-3-1-2-10-35-19)28(41)37-22-13-24(17-5-6-17)43-26(22)29(39)42/h1-4,7-11,13-14,17,23H,5-6,12,15H2,(H,37,41)(H,36,38,40)
InChIKeyWWCZFRXYUXQBDZ-UHFFFAOYSA-N
MW626.06 g/mol
LogP6.55
Rot. Bonds7

About 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043614) has the molecular formula C30H23ClF3N5O3S and a molecular weight of 626.06 g/mol. Its IUPAC name is 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043614
Molecular FormulaC30H23ClF3N5O3S
Molecular Weight626.06 g/mol
Exact Mass625.12
IUPAC Name2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[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)c3sc(C4CC4)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C30H23ClF3N5O3S/c31-21-11-16(4-8-20(21)27(40)38-25-9-7-18(14-36-25)30(32,33)34)15-39-23(12-19-3-1-2-10-35-19)28(41)37-22-13-24(17-5-6-17)43-26(22)29(39)42/h1-4,7-11,13-14,17,23H,5-6,12,15H2,(H,37,41)(H,36,38,40)
InChIKeyWWCZFRXYUXQBDZ-UHFFFAOYSA-N
XLogP6.55
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043614) is 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[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)c3sc(C4CC4)cc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WWCZFRXYUXQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N5O3S/c31-21-11-16(4-8-20(21)27(40)38-25-9-7-18(14-36-25)30(32,33)34)15-39-23(12-19-3-1-2-10-35-19)28(41)37-22-13-24(17-5-6-17)43-26(22)29(39)42/h1-4,7-11,13-14,17,23H,5-6,12,15H2,(H,37,41)(H,36,38,40).
What are the key properties of 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 626.06 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).