(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide

C26H24F8N6O2S — CID 142285299

IUPAC(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cn2)CC[C@H](/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)C[C@H]1F
InChIInChI=1S/C26H24F8N6O2S/c1-13-19(28)7-14(2-4-20(13)43(41,42)21-5-3-18(27)12-36-21)23(35)38-9-16-6-15(8-37-22(16)25(29,30)31)17-10-39-24(40-11-17)26(32,33)34/h3,5-6,8,10-14,19-20H,2,4,7,9H2,1H3,(H2,35,38)/t13-,14-,19+,20?/m0/s1
InChIKeyGMYDBWARSDBBGZ-USWSZDBUSA-N
MW636.57 g/mol
LogP5.58
Rot. Bonds6

About (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide

(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide (PubChem CID 142285299) has the molecular formula C26H24F8N6O2S and a molecular weight of 636.57 g/mol. Its IUPAC name is (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide.

Molecular Properties

Compound Name(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide
PubChem CID142285299
Molecular FormulaC26H24F8N6O2S
Molecular Weight636.57 g/mol
Exact Mass636.16
IUPAC Name(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cn2)CC[C@H](/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)C[C@H]1F
InChIInChI=1S/C26H24F8N6O2S/c1-13-19(28)7-14(2-4-20(13)43(41,42)21-5-3-18(27)12-36-21)23(35)38-9-16-6-15(8-37-22(16)25(29,30)31)17-10-39-24(40-11-17)26(32,33)34/h3,5-6,8,10-14,19-20H,2,4,7,9H2,1H3,(H2,35,38)/t13-,14-,19+,20?/m0/s1
InChIKeyGMYDBWARSDBBGZ-USWSZDBUSA-N
XLogP5.58
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-isopropyl-7-(3-(methylsulfonyl)pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52942485
5-[6-[Fluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428442
5-[6-[1-(3-Fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428444
5-[6-[2-(Benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428457
5-[6-(2-Methyl-1-methylsulfonylpropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428563
5-[6-[1-(Benzenesulfonyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428564
5-[6-[1-(4-Fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 132037143
5-[6-[1-(2-Fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 132037195
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
2-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456715
5-(6-Methylsulfonyl-3-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
CID 72711842
4-[(12-Methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide
CID 127036466

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide?
The IUPAC name of (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide (CID 142285299) is (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide.
What is the SMILES notation for (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide?
The canonical SMILES for (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)cn2)CC[C@H](/C(N)=N/Cc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)C[C@H]1F.
What is the InChIKey of (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide?
The InChIKey is GMYDBWARSDBBGZ-USWSZDBUSA-N. The full InChI is InChI=1S/C26H24F8N6O2S/c1-13-19(28)7-14(2-4-20(13)43(41,42)21-5-3-18(27)12-36-21)23(35)38-9-16-6-15(8-37-22(16)25(29,30)31)17-10-39-24(40-11-17)26(32,33)34/h3,5-6,8,10-14,19-20H,2,4,7,9H2,1H3,(H2,35,38)/t13-,14-,19+,20?/m0/s1.
What are the key properties of (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide?
(1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide has a molecular weight of 636.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-fluoro-5-[(5-fluoro-2-pyridinyl)sulfonyl]-4-methyl-N'-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]cycloheptane-1-carboximidamide is sourced from PubChem (CID 142285299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).