3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

C31H34ClF3N10O4S — CID 58447427

IUPAC3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)N4CCCN(c5ccc(C(F)(F)F)cn5)CC4)c2)CC3)nc1Cl
InChIInChI=1S/C31H34ClF3N10O4S/c32-25-27(37)41-26(36)24(40-25)28(46)39-22-7-8-30(42-22)9-13-44(14-10-30)29(47)19-3-1-4-21(17-19)50(48,49)45-12-2-11-43(15-16-45)23-6-5-20(18-38-23)31(33,34)35/h1,3-6,17-18H,2,7-16H2,(H4,36,37,41)(H,39,42,46)
InChIKeyFSLXXXMOKOGSTO-UHFFFAOYSA-N
MW735.19 g/mol
LogP3.21
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447427) has the molecular formula C31H34ClF3N10O4S and a molecular weight of 735.19 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447427
Molecular FormulaC31H34ClF3N10O4S
Molecular Weight735.19 g/mol
Exact Mass734.21
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)N4CCCN(c5ccc(C(F)(F)F)cn5)CC4)c2)CC3)nc1Cl
InChIInChI=1S/C31H34ClF3N10O4S/c32-25-27(37)41-26(36)24(40-25)28(46)39-22-7-8-30(42-22)9-13-44(14-10-30)29(47)19-3-1-4-21(17-19)50(48,49)45-12-2-11-43(15-16-45)23-6-5-20(18-38-23)31(33,34)35/h1,3-6,17-18H,2,7-16H2,(H4,36,37,41)(H,39,42,46)
InChIKeyFSLXXXMOKOGSTO-UHFFFAOYSA-N
XLogP3.21
TPSA193.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

Pirenzepine, 8-sulfamoyl-
CID 537285
N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
CID 15050934
N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide
CID 15050936
3-amino-6-[4-[[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]sulfamoyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 177642935
US20240417387, Example 024
CID 171775305
US20240417387, Example 028
CID 171775318
US20240417387, Example 026
CID 171775335
US20240417387, Example 021
CID 171775348
US20240417387, Example 023
CID 171775386
US20240417387, Example 029
CID 171775390
US20240417387, Example 039
CID 171775404
US20240417387, Example 027
CID 171775406

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447427) is 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)N4CCCN(c5ccc(C(F)(F)F)cn5)CC4)c2)CC3)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is FSLXXXMOKOGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N10O4S/c32-25-27(37)41-26(36)24(40-25)28(46)39-22-7-8-30(42-22)9-13-44(14-10-30)29(47)19-3-1-4-21(17-19)50(48,49)45-12-2-11-43(15-16-45)23-6-5-20(18-38-23)31(33,34)35/h1,3-6,17-18H,2,7-16H2,(H4,36,37,41)(H,39,42,46).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 735.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).