[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid

C31H34ClF2N5O6S — CID 126664676

IUPAC[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid
SMILESCOc1cc([C@H](c2ccc(Cl)c(F)c2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)ccn1
InChIInChI=1S/C31H34ClF2N5O6S/c1-45-27-15-19(11-12-35-27)28(18-7-10-23(32)25(34)14-18)29(38-31(41)42)30(40)37-26-6-2-5-24(33)22(26)9-8-21-16-36-20-4-3-13-46(43,44)39(21)17-20/h2,5-7,10-12,14-15,20-21,28-29,36,38H,3-4,8-9,13,16-17H2,1H3,(H,37,40)(H,41,42)/t20?,21?,28-,29-/m0/s1
InChIKeyPCXVDIZGOADMAU-FJCIWQQLSA-N
MW678.16 g/mol
LogP4.13
Rot. Bonds10

About [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid

[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 126664676) has the molecular formula C31H34ClF2N5O6S and a molecular weight of 678.16 g/mol. Its IUPAC name is [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid
PubChem CID126664676
Molecular FormulaC31H34ClF2N5O6S
Molecular Weight678.16 g/mol
Exact Mass677.19
IUPAC Name[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid
SMILESCOc1cc([C@H](c2ccc(Cl)c(F)c2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)ccn1
InChIInChI=1S/C31H34ClF2N5O6S/c1-45-27-15-19(11-12-35-27)28(18-7-10-23(32)25(34)14-18)29(38-31(41)42)30(40)37-26-6-2-5-24(33)22(26)9-8-21-16-36-20-4-3-13-46(43,44)39(21)17-20/h2,5-7,10-12,14-15,20-21,28-29,36,38H,3-4,8-9,13,16-17H2,1H3,(H,37,40)(H,41,42)/t20?,21?,28-,29-/m0/s1
InChIKeyPCXVDIZGOADMAU-FJCIWQQLSA-N
XLogP4.13
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.16
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid (CID 126664676) is [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid is COc1cc([C@H](c2ccc(Cl)c(F)c2)[C@H](NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)ccn1.
What is the InChIKey of [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid?
The InChIKey is PCXVDIZGOADMAU-FJCIWQQLSA-N. The full InChI is InChI=1S/C31H34ClF2N5O6S/c1-45-27-15-19(11-12-35-27)28(18-7-10-23(32)25(34)14-18)29(38-31(41)42)30(40)37-26-6-2-5-24(33)22(26)9-8-21-16-36-20-4-3-13-46(43,44)39(21)17-20/h2,5-7,10-12,14-15,20-21,28-29,36,38H,3-4,8-9,13,16-17H2,1H3,(H,37,40)(H,41,42)/t20?,21?,28-,29-/m0/s1.
What are the key properties of [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid?
[(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 678.16 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-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]-1-(2-methoxy-4-pyridinyl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).