methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

C29H31F4N5O5S — CID 121388535

IUPACmethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCCN1S(C)(=O)=O)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H31F4N5O5S/c1-43-29(40)37-27(26(17-3-5-19(30)6-4-17)18-11-20(31)13-21(32)12-18)28(39)36-25-16-35-15-24(33)23(25)8-7-22-14-34-9-10-38(22)44(2,41)42/h3-6,11-13,15-16,22,26-27,34H,7-10,14H2,1-2H3,(H,36,39)(H,37,40)/t22-,26+,27+/m1/s1
InChIKeySXPIYSYIEWFHSS-ICTDUYRTSA-N
MW637.66 g/mol
LogP3.30
Rot. Bonds10

About methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 121388535) has the molecular formula C29H31F4N5O5S and a molecular weight of 637.66 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID121388535
Molecular FormulaC29H31F4N5O5S
Molecular Weight637.66 g/mol
Exact Mass637.20
IUPAC Namemethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCCN1S(C)(=O)=O)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H31F4N5O5S/c1-43-29(40)37-27(26(17-3-5-19(30)6-4-17)18-11-20(31)13-21(32)12-18)28(39)36-25-16-35-15-24(33)23(25)8-7-22-14-34-9-10-38(22)44(2,41)42/h3-6,11-13,15-16,22,26-27,34H,7-10,14H2,1-2H3,(H,36,39)(H,37,40)/t22-,26+,27+/m1/s1
InChIKeySXPIYSYIEWFHSS-ICTDUYRTSA-N
XLogP3.30
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.66
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 121388535) is methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCCN1S(C)(=O)=O)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is SXPIYSYIEWFHSS-ICTDUYRTSA-N. The full InChI is InChI=1S/C29H31F4N5O5S/c1-43-29(40)37-27(26(17-3-5-19(30)6-4-17)18-11-20(31)13-21(32)12-18)28(39)36-25-16-35-15-24(33)23(25)8-7-22-14-34-9-10-38(22)44(2,41)42/h3-6,11-13,15-16,22,26-27,34H,7-10,14H2,1-2H3,(H,36,39)(H,37,40)/t22-,26+,27+/m1/s1.
What are the key properties of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 637.66 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).