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

C31H36ClF2N11O4S — CID 130461150

IUPAC3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(F)(F)c1ccc(N2CCCN(S(=O)(=O)c3cccc(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)c3)CC2)nc1
InChIInChI=1S/C31H36ClF2N11O4S/c1-30(33,34)20-6-7-22(37-17-20)43-10-3-11-45(15-14-43)50(48,49)21-5-2-4-19(16-21)28(47)44-12-8-31(9-13-44)18-38-29(42-31)41-27(46)23-25(35)40-26(36)24(32)39-23/h2,4-7,16-17H,3,8-15,18H2,1H3,(H4,35,36,40)(H2,38,41,42,46)
InChIKeyYFPVHELLEASJQP-UHFFFAOYSA-N
MW732.22 g/mol
LogP2.07
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 130461150) has the molecular formula C31H36ClF2N11O4S and a molecular weight of 732.22 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID130461150
Molecular FormulaC31H36ClF2N11O4S
Molecular Weight732.22 g/mol
Exact Mass731.23
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(F)(F)c1ccc(N2CCCN(S(=O)(=O)c3cccc(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)c3)CC2)nc1
InChIInChI=1S/C31H36ClF2N11O4S/c1-30(33,34)20-6-7-22(37-17-20)43-10-3-11-45(15-14-43)50(48,49)21-5-2-4-19(16-21)28(47)44-12-8-31(9-13-44)18-38-29(42-31)41-27(46)23-25(35)40-26(36)24(32)39-23/h2,4-7,16-17H,3,8-15,18H2,1H3,(H4,35,36,40)(H2,38,41,42,46)
InChIKeyYFPVHELLEASJQP-UHFFFAOYSA-N
XLogP2.07
TPSA205.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.22
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461150) is 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CC(F)(F)c1ccc(N2CCCN(S(=O)(=O)c3cccc(C(=O)N4CCC5(CC4)CN=C(NC(=O)c4nc(Cl)c(N)nc4N)N5)c3)CC2)nc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[[4-[5-(1,1-difluoroethyl)-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 YFPVHELLEASJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N11O4S/c1-30(33,34)20-6-7-22(37-17-20)43-10-3-11-45(15-14-43)50(48,49)21-5-2-4-19(16-21)28(47)44-12-8-31(9-13-44)18-38-29(42-31)41-27(46)23-25(35)40-26(36)24(32)39-23/h2,4-7,16-17H,3,8-15,18H2,1H3,(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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 732.22 g/mol, XLogP of 2.07, 6 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-(1,1-difluoroethyl)-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 130461150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).