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

C30H33ClF3N11O4S — CID 58447623

IUPAC3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCCN(c6ccc(C(F)(F)F)cn6)CC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C30H33ClF3N11O4S/c31-23-25(36)40-24(35)22(39-23)26(46)41-28-38-17-29(42-28)7-11-44(12-8-29)27(47)18-3-1-4-20(15-18)50(48,49)45-10-2-9-43(13-14-45)21-6-5-19(16-37-21)30(32,33)34/h1,3-6,15-16H,2,7-14,17H2,(H4,35,36,40)(H2,38,41,42,46)
InChIKeyLTOLUWVAXUOFND-UHFFFAOYSA-N
MW736.18 g/mol
LogP1.97
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447623) has the molecular formula C30H33ClF3N11O4S and a molecular weight of 736.18 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]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447623
Molecular FormulaC30H33ClF3N11O4S
Molecular Weight736.18 g/mol
Exact Mass735.21
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCCN(c6ccc(C(F)(F)F)cn6)CC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C30H33ClF3N11O4S/c31-23-25(36)40-24(35)22(39-23)26(46)41-28-38-17-29(42-28)7-11-44(12-8-29)27(47)18-3-1-4-20(15-18)50(48,49)45-10-2-9-43(13-14-45)21-6-5-19(16-37-21)30(32,33)34/h1,3-6,15-16H,2,7-14,17H2,(H4,35,36,40)(H2,38,41,42,46)
InChIKeyLTOLUWVAXUOFND-UHFFFAOYSA-N
XLogP1.97
TPSA205.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.18
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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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]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447623) is 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCCN(c6ccc(C(F)(F)F)cn6)CC5)c4)CC3)N2)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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is LTOLUWVAXUOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N11O4S/c31-23-25(36)40-24(35)22(39-23)26(46)41-28-38-17-29(42-28)7-11-44(12-8-29)27(47)18-3-1-4-20(15-18)50(48,49)45-10-2-9-43(13-14-45)21-6-5-19(16-37-21)30(32,33)34/h1,3-6,15-16H,2,7-14,17H2,(H4,35,36,40)(H2,38,41,42,46).
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]-1,3,8-triazaspiro[4.5]dec-2-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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 736.18 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).