1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide

C22H28FN5O3S — CID 140575090

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESC[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2cnc3c(c2)NCCN3)CC1
InChIInChI=1S/C22H28FN5O3S/c1-14(15-2-4-16(23)5-3-15)22(21(24)29)8-6-17(7-9-22)28-32(30,31)18-12-19-20(27-13-18)26-11-10-25-19/h2-5,12-14,17,25,28H,6-11H2,1H3,(H2,24,29)(H,26,27)/t14-,17?,22?/m1/s1
InChIKeyYYRNZCHLWMNKLY-QVJCIOKHSA-N
MW461.56 g/mol
LogP2.55
Rot. Bonds6

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 140575090) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID140575090
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESC[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2cnc3c(c2)NCCN3)CC1
InChIInChI=1S/C22H28FN5O3S/c1-14(15-2-4-16(23)5-3-15)22(21(24)29)8-6-17(7-9-22)28-32(30,31)18-12-19-20(27-13-18)26-11-10-25-19/h2-5,12-14,17,25,28H,6-11H2,1H3,(H2,24,29)(H,26,27)/t14-,17?,22?/m1/s1
InChIKeyYYRNZCHLWMNKLY-QVJCIOKHSA-N
XLogP2.55
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide (CID 140575090) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide is C[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2cnc3c(c2)NCCN3)CC1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is YYRNZCHLWMNKLY-QVJCIOKHSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-14(15-2-4-16(23)5-3-15)22(21(24)29)8-6-17(7-9-22)28-32(30,31)18-12-19-20(27-13-18)26-11-10-25-19/h2-5,12-14,17,25,28H,6-11H2,1H3,(H2,24,29)(H,26,27)/t14-,17?,22?/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide?
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 140575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).