6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C29H31F4N5O3S — CID 139433613

IUPAC6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2
InChIInChI=1S/C29H31F4N5O3S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36)/t20-,23-,24-/m0/s1
InChIKeyWCVRGLJOYUODQU-OYDLWJJNSA-N
MW605.66 g/mol
LogP5.43
Rot. Bonds6

About 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 139433613) has the molecular formula C29H31F4N5O3S and a molecular weight of 605.66 g/mol. Its IUPAC name is 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID139433613
Molecular FormulaC29H31F4N5O3S
Molecular Weight605.66 g/mol
Exact Mass605.21
IUPAC Name6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2
InChIInChI=1S/C29H31F4N5O3S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36)/t20-,23-,24-/m0/s1
InChIKeyWCVRGLJOYUODQU-OYDLWJJNSA-N
XLogP5.43
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 138393286
(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145982034
(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155510562
4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(pyrimidin-4-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide
CID 71711696
N-pyrimidin-4-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 89761742
US10239869, Example 120
CID 126668609
US10239869, Example 121
CID 135193620
N-[2-(dimethylamino)ethyl]-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139390037
US11028075, Example 61
CID 139433460
US11028075, Example 5
CID 139433605
US11028075, Example 2
CID 139433665
US11028075, Example 19
CID 139433681

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 139433613) is 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2.
What is the InChIKey of 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is WCVRGLJOYUODQU-OYDLWJJNSA-N. The full InChI is InChI=1S/C29H31F4N5O3S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36)/t20-,23-,24-/m0/s1.
What are the key properties of 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 605.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 139433613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).