N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

C22H23FN8O3S — CID 177323370

IUPACN-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)cc(N)c3nccnc23)n1C
InChIInChI=1S/C22H23FN8O3S/c1-12-19(35(33,34)31-6-3-17-13(11-31)9-28-29-17)8-18(30(12)2)22(32)27-10-14-15(23)7-16(24)21-20(14)25-4-5-26-21/h4-5,7-9H,3,6,10-11,24H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyDUCIEBQIXMCHPH-UHFFFAOYSA-N
MW498.54 g/mol
LogP1.40
Rot. Bonds5

About N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (PubChem CID 177323370) has the molecular formula C22H23FN8O3S and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
PubChem CID177323370
Molecular FormulaC22H23FN8O3S
Molecular Weight498.54 g/mol
Exact Mass498.16
IUPAC NameN-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)cc(N)c3nccnc23)n1C
InChIInChI=1S/C22H23FN8O3S/c1-12-19(35(33,34)31-6-3-17-13(11-31)9-28-29-17)8-18(30(12)2)22(32)27-10-14-15(23)7-16(24)21-20(14)25-4-5-26-21/h4-5,7-9H,3,6,10-11,24H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyDUCIEBQIXMCHPH-UHFFFAOYSA-N
XLogP1.40
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (CID 177323370) is N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)cc(N)c3nccnc23)n1C.
What is the InChIKey of N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is DUCIEBQIXMCHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3S/c1-12-19(35(33,34)31-6-3-17-13(11-31)9-28-29-17)8-18(30(12)2)22(32)27-10-14-15(23)7-16(24)21-20(14)25-4-5-26-21/h4-5,7-9H,3,6,10-11,24H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).