(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde

C34H44F3N5O3S — CID 144781641

IUPAC(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde
SMILESC=O.CC.Cc1cc(F)cc([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)CC2CC2)c1
InChIInChI=1S/C31H36F3N5O2S.C2H6.CH2O/c1-19-12-22(14-24(33)13-19)29(21-4-6-23(32)7-5-21)30(35)31(40)38-28-17-37-16-27(34)26(28)9-8-25-15-36-10-11-39(25)42(41)18-20-2-3-20;2*1-2/h4-7,12-14,16-17,20,25,29-30,36H,2-3,8-11,15,18,35H2,1H3,(H,38,40);1-2H3;1H2/t25-,29-,30-,42?;;/m0../s1
InChIKeyZORGXGIMWXEGDF-RERULTTMSA-N
MW659.82 g/mol
LogP5.03
Rot. Bonds11

About (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde

(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde (PubChem CID 144781641) has the molecular formula C34H44F3N5O3S and a molecular weight of 659.82 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde
PubChem CID144781641
Molecular FormulaC34H44F3N5O3S
Molecular Weight659.82 g/mol
Exact Mass659.31
IUPAC Name(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde
SMILESC=O.CC.Cc1cc(F)cc([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)CC2CC2)c1
InChIInChI=1S/C31H36F3N5O2S.C2H6.CH2O/c1-19-12-22(14-24(33)13-19)29(21-4-6-23(32)7-5-21)30(35)31(40)38-28-17-37-16-27(34)26(28)9-8-25-15-36-10-11-39(25)42(41)18-20-2-3-20;2*1-2/h4-7,12-14,16-17,20,25,29-30,36H,2-3,8-11,15,18,35H2,1H3,(H,38,40);1-2H3;1H2/t25-,29-,30-,42?;;/m0../s1
InChIKeyZORGXGIMWXEGDF-RERULTTMSA-N
XLogP5.03
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 121377922
methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 144785857
(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927213
(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255
2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 123541305
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
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123743419
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(cyclohexylmethyl)carbamate
CID 118363103
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
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate
CID 123893559
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 130291253

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde?
The IUPAC name of (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde (CID 144781641) is (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde.
What is the SMILES notation for (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde?
The canonical SMILES for (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde is C=O.CC.Cc1cc(F)cc([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)CC2CC2)c1.
What is the InChIKey of (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde?
The InChIKey is ZORGXGIMWXEGDF-RERULTTMSA-N. The full InChI is InChI=1S/C31H36F3N5O2S.C2H6.CH2O/c1-19-12-22(14-24(33)13-19)29(21-4-6-23(32)7-5-21)30(35)31(40)38-28-17-37-16-27(34)26(28)9-8-25-15-36-10-11-39(25)42(41)18-20-2-3-20;2*1-2/h4-7,12-14,16-17,20,25,29-30,36H,2-3,8-11,15,18,35H2,1H3,(H,38,40);1-2H3;1H2/t25-,29-,30-,42?;;/m0../s1.
What are the key properties of (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde?
(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde has a molecular weight of 659.82 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde is sourced from PubChem (CID 144781641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).