(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide

C26H23F8N5O3S — CID 134257478

IUPAC(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)nc2)CC[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)C[C@H]1F
InChIInChI=1S/C26H23F8N5O3S/c1-13-19(27)6-14(2-4-21(13)43(41,42)17-3-5-22(28)36-11-17)23(40)37-8-15-7-20(35-12-18(15)25(29,30)31)16-9-38-24(39-10-16)26(32,33)34/h3,5,7,9-14,19,21H,2,4,6,8H2,1H3,(H,37,40)/t13-,14-,19+,21?/m0/s1
InChIKeyODTUQQXULQFUAE-IPUKIWHLSA-N
MW637.55 g/mol
LogP5.34
Rot. Bonds6

About (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide

(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide (PubChem CID 134257478) has the molecular formula C26H23F8N5O3S and a molecular weight of 637.55 g/mol. Its IUPAC name is (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide
PubChem CID134257478
Molecular FormulaC26H23F8N5O3S
Molecular Weight637.55 g/mol
Exact Mass637.14
IUPAC Name(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)nc2)CC[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)C[C@H]1F
InChIInChI=1S/C26H23F8N5O3S/c1-13-19(27)6-14(2-4-21(13)43(41,42)17-3-5-22(28)36-11-17)23(40)37-8-15-7-20(35-12-18(15)25(29,30)31)16-9-38-24(39-10-16)26(32,33)34/h3,5,7,9-14,19,21H,2,4,6,8H2,1H3,(H,37,40)/t13-,14-,19+,21?/m0/s1
InChIKeyODTUQQXULQFUAE-IPUKIWHLSA-N
XLogP5.34
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide (CID 134257478) is (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)nc2)CC[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)C[C@H]1F.
What is the InChIKey of (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide?
The InChIKey is ODTUQQXULQFUAE-IPUKIWHLSA-N. The full InChI is InChI=1S/C26H23F8N5O3S/c1-13-19(27)6-14(2-4-21(13)43(41,42)17-3-5-22(28)36-11-17)23(40)37-8-15-7-20(35-12-18(15)25(29,30)31)16-9-38-24(39-10-16)26(32,33)34/h3,5,7,9-14,19,21H,2,4,6,8H2,1H3,(H,37,40)/t13-,14-,19+,21?/m0/s1.
What are the key properties of (1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide?
(1S,3R,4S)-3-fluoro-5-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide has a molecular weight of 637.55 g/mol, XLogP of 5.34, 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-[(6-fluoro-3-pyridinyl)sulfonyl]-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 134257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).