N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide

C32H36F4N4O5S — CID 139332148

IUPACN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NCCC2
InChIInChI=1S/C32H36F4N4O5S/c1-29(2,3)46(43)40-30(4)17-45-27-22(30)15-24(39-26(27)18-8-10-21(33)11-9-18)31(42,32(34,35)36)16-38-28(41)20-13-19-7-6-12-37-25(19)23(14-20)44-5/h8-11,13-15,37,40,42H,6-7,12,16-17H2,1-5H3,(H,38,41)/t30-,31?,46?/m1/s1
InChIKeyWGZWCNFHLCKAMG-NGEWPPPWSA-N
MW664.72 g/mol
LogP5.09
Rot. Bonds8

About N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide

N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide (PubChem CID 139332148) has the molecular formula C32H36F4N4O5S and a molecular weight of 664.72 g/mol. Its IUPAC name is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide
PubChem CID139332148
Molecular FormulaC32H36F4N4O5S
Molecular Weight664.72 g/mol
Exact Mass664.23
IUPAC NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NCCC2
InChIInChI=1S/C32H36F4N4O5S/c1-29(2,3)46(43)40-30(4)17-45-27-22(30)15-24(39-26(27)18-8-10-21(33)11-9-18)31(42,32(34,35)36)16-38-28(41)20-13-19-7-6-12-37-25(19)23(14-20)44-5/h8-11,13-15,37,40,42H,6-7,12,16-17H2,1-5H3,(H,38,41)/t30-,31?,46?/m1/s1
InChIKeyWGZWCNFHLCKAMG-NGEWPPPWSA-N
XLogP5.09
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide (CID 139332148) is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NCCC2.
What is the InChIKey of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide?
The InChIKey is WGZWCNFHLCKAMG-NGEWPPPWSA-N. The full InChI is InChI=1S/C32H36F4N4O5S/c1-29(2,3)46(43)40-30(4)17-45-27-22(30)15-24(39-26(27)18-8-10-21(33)11-9-18)31(42,32(34,35)36)16-38-28(41)20-13-19-7-6-12-37-25(19)23(14-20)44-5/h8-11,13-15,37,40,42H,6-7,12,16-17H2,1-5H3,(H,38,41)/t30-,31?,46?/m1/s1.
What are the key properties of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide?
N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide has a molecular weight of 664.72 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide is sourced from PubChem (CID 139332148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).