(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

C26H35F2N5O4S — CID 118608946

IUPAC(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)C(C)C)cc1Nc1ccc2c(n1)N(C1CCN(CC(F)F)CC1)[C@@H](C)C(=O)N2C
InChIInChI=1S/C26H35F2N5O4S/c1-16(2)38(35,36)19-6-8-22(37-5)20(14-19)29-24-9-7-21-25(30-24)33(17(3)26(34)31(21)4)18-10-12-32(13-11-18)15-23(27)28/h6-9,14,16-18,23H,10-13,15H2,1-5H3,(H,29,30)/t17-/m0/s1
InChIKeyKFVQYVOQJOSFCN-KRWDZBQOSA-N
MW551.66 g/mol
LogP3.92
Rot. Bonds8

About (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608946) has the molecular formula C26H35F2N5O4S and a molecular weight of 551.66 g/mol. Its IUPAC name is (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608946
Molecular FormulaC26H35F2N5O4S
Molecular Weight551.66 g/mol
Exact Mass551.24
IUPAC Name(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)C(C)C)cc1Nc1ccc2c(n1)N(C1CCN(CC(F)F)CC1)[C@@H](C)C(=O)N2C
InChIInChI=1S/C26H35F2N5O4S/c1-16(2)38(35,36)19-6-8-22(37-5)20(14-19)29-24-9-7-21-25(30-24)33(17(3)26(34)31(21)4)18-10-12-32(13-11-18)15-23(27)28/h6-9,14,16-18,23H,10-13,15H2,1-5H3,(H,29,30)/t17-/m0/s1
InChIKeyKFVQYVOQJOSFCN-KRWDZBQOSA-N
XLogP3.92
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608946) is (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is COc1ccc(S(=O)(=O)C(C)C)cc1Nc1ccc2c(n1)N(C1CCN(CC(F)F)CC1)[C@@H](C)C(=O)N2C.
What is the InChIKey of (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is KFVQYVOQJOSFCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H35F2N5O4S/c1-16(2)38(35,36)19-6-8-22(37-5)20(14-19)29-24-9-7-21-25(30-24)33(17(3)26(34)31(21)4)18-10-12-32(13-11-18)15-23(27)28/h6-9,14,16-18,23H,10-13,15H2,1-5H3,(H,29,30)/t17-/m0/s1.
What are the key properties of (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
(3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 551.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).