(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

C26H27F3N6O6S — CID 154827307

IUPAC(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cnccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C26H27F3N6O6S/c1-15(2)35-24(37)17(14-33(25(35)38)21-6-5-18(13-31-21)26(27,28)29)12-32-23(36)19-4-3-9-34(19)42(39,40)22-10-16-11-30-8-7-20(16)41-22/h5-8,10-11,13,15,17,19H,3-4,9,12,14H2,1-2H3,(H,32,36)/t17?,19-/m0/s1
InChIKeyBKTXYDYQPHKPKQ-NNBQYGFHSA-N
MW608.60 g/mol
LogP3.00
Rot. Bonds7

About (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 154827307) has the molecular formula C26H27F3N6O6S and a molecular weight of 608.60 g/mol. Its IUPAC name is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID154827307
Molecular FormulaC26H27F3N6O6S
Molecular Weight608.60 g/mol
Exact Mass608.17
IUPAC Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cnccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C26H27F3N6O6S/c1-15(2)35-24(37)17(14-33(25(35)38)21-6-5-18(13-31-21)26(27,28)29)12-32-23(36)19-4-3-9-34(19)42(39,40)22-10-16-11-30-8-7-20(16)41-22/h5-8,10-11,13,15,17,19H,3-4,9,12,14H2,1-2H3,(H,32,36)/t17?,19-/m0/s1
InChIKeyBKTXYDYQPHKPKQ-NNBQYGFHSA-N
XLogP3.00
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
CID 154827297
(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686057
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685704
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 137097542
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(2-methylpropoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685909
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
CID 161463414
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800
(2S)-N-[[3-ethyl-4-hydroxy-2-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrimidin-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 137434013
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (CID 154827307) is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is CC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cnccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O.
What is the InChIKey of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is BKTXYDYQPHKPKQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C26H27F3N6O6S/c1-15(2)35-24(37)17(14-33(25(35)38)21-6-5-18(13-31-21)26(27,28)29)12-32-23(36)19-4-3-9-34(19)42(39,40)22-10-16-11-30-8-7-20(16)41-22/h5-8,10-11,13,15,17,19H,3-4,9,12,14H2,1-2H3,(H,32,36)/t17?,19-/m0/s1.
What are the key properties of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 608.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154827307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).