(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one

C29H32ClF5N6O3S — CID 149290928

IUPAC(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one
SMILESCn1nc([C@H](c2ccc(Cl)c(F)c2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F
InChIInChI=1S/C29H32ClF5N6O3S/c1-40-26(29(33,34)35)11-24(39-40)27(16-4-7-21(30)22(31)9-16)28(36)25(42)10-17-12-37-14-23(32)20(17)6-5-19-13-38-18-3-2-8-45(43,44)41(19)15-18/h4,7,9,11-12,14,18-19,27-28,38H,2-3,5-6,8,10,13,15,36H2,1H3/t18-,19+,27+,28-/m1/s1
InChIKeyXUUZTDCAFLKTRQ-GSGOWXKQSA-N
MW675.12 g/mol
LogP3.74
Rot. Bonds9

About (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one

(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one (PubChem CID 149290928) has the molecular formula C29H32ClF5N6O3S and a molecular weight of 675.12 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one
PubChem CID149290928
Molecular FormulaC29H32ClF5N6O3S
Molecular Weight675.12 g/mol
Exact Mass674.19
IUPAC Name(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one
SMILESCn1nc([C@H](c2ccc(Cl)c(F)c2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F
InChIInChI=1S/C29H32ClF5N6O3S/c1-40-26(29(33,34)35)11-24(39-40)27(16-4-7-21(30)22(31)9-16)28(36)25(42)10-17-12-37-14-23(32)20(17)6-5-19-13-38-18-3-2-8-45(43,44)41(19)15-18/h4,7,9,11-12,14,18-19,27-28,38H,2-3,5-6,8,10,13,15,36H2,1H3/t18-,19+,27+,28-/m1/s1
InChIKeyXUUZTDCAFLKTRQ-GSGOWXKQSA-N
XLogP3.74
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.12
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one with MolForge

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Related Compounds

2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
CID 138541076
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(6-propan-2-yloxy-3-pyridinyl)butan-2-one
CID 159551700
(3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one
CID 158477530
[1-(4-chloro-3-fluorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
CID 138541333
(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide
CID 126664483
2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]propanamide
CID 138540881
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide
CID 118373775
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide
CID 126664340
methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 160908286
2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138541259
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
CID 148762100
(2S)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 138540841

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one?
The IUPAC name of (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one (CID 149290928) is (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one is Cn1nc([C@H](c2ccc(Cl)c(F)c2)[C@H](N)C(=O)Cc2cncc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F.
What is the InChIKey of (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one?
The InChIKey is XUUZTDCAFLKTRQ-GSGOWXKQSA-N. The full InChI is InChI=1S/C29H32ClF5N6O3S/c1-40-26(29(33,34)35)11-24(39-40)27(16-4-7-21(30)22(31)9-16)28(36)25(42)10-17-12-37-14-23(32)20(17)6-5-19-13-38-18-3-2-8-45(43,44)41(19)15-18/h4,7,9,11-12,14,18-19,27-28,38H,2-3,5-6,8,10,13,15,36H2,1H3/t18-,19+,27+,28-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one?
(3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one has a molecular weight of 675.12 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-2-one is sourced from PubChem (CID 149290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).