N-[(2R)-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 122503242

IUPACN-[(2R)-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)NC[C@@](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-GMCYCXMHSA-N
MW664.72 g/mol
LogP5.09
Rot. Bonds8

About N-[(2R)-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-[(2R)-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 122503242) has the molecular formula C32H36F4N4O5S and a molecular weight of 664.72 g/mol. Its IUPAC name is N-[(2R)-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-[(2R)-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 CID122503242
Molecular FormulaC32H36F4N4O5S
Molecular Weight664.72 g/mol
Exact Mass664.23
IUPAC NameN-[(2R)-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)NC[C@@](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-GMCYCXMHSA-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-[(2R)-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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Related Compounds

8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CID 156896076
US11420976, Example 30
CID 156809842
US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
US11420976, Example 59d
CID 165436720
US11420976, Example 59e
CID 165436721
N-[[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxan-2-yl]methyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 168178052

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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-[(2R)-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 122503242) is N-[(2R)-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-[(2R)-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-[(2R)-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)NC[C@@](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-[(2R)-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-GMCYCXMHSA-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-[(2R)-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-[(2R)-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-[(2R)-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 122503242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).