(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C41H42F6N8O5 — CID 161463562

IUPAC(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NCc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H42N8O3.C4F6O2/c1-3-29-35(42-23-43-36(29)45-17-14-27(15-18-45)31-12-11-28-5-4-16-39-34(28)44-31)41-22-32(37(46)47)40-21-25-8-13-33(48-2)30(19-25)26-9-6-24(20-38)7-10-26;5-3(6,7)1(11)2(12)4(8,9)10/h6-13,19,23,27,32,40H,3-5,14-18,21-22H2,1-2H3,(H,39,44)(H,46,47)(H,41,42,43);/t32-;/m0./s1
InChIKeyWCDBTNGFPQBHPE-UCRKPPETSA-N
MW840.83 g/mol
LogP6.63
Rot. Bonds13

About (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 161463562) has the molecular formula C41H42F6N8O5 and a molecular weight of 840.83 g/mol. Its IUPAC name is (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID161463562
Molecular FormulaC41H42F6N8O5
Molecular Weight840.83 g/mol
Exact Mass840.32
IUPAC Name(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NCc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H42N8O3.C4F6O2/c1-3-29-35(42-23-43-36(29)45-17-14-27(15-18-45)31-12-11-28-5-4-16-39-34(28)44-31)41-22-32(37(46)47)40-21-25-8-13-33(48-2)30(19-25)26-9-6-24(20-38)7-10-26;5-3(6,7)1(11)2(12)4(8,9)10/h6-13,19,23,27,32,40H,3-5,14-18,21-22H2,1-2H3,(H,39,44)(H,46,47)(H,41,42,43);/t32-;/m0./s1
InChIKeyWCDBTNGFPQBHPE-UCRKPPETSA-N
XLogP6.63
TPSA182.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.83
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

US11440899, Example 80
CID 138571160
US11440899, Example 64
CID 138571308
US11440899, Example 73
CID 138571317
US11440899, Example 63
CID 138571326
US11440899, Example 84
CID 138571328
US11440899, Example 97
CID 138571429
US11440899, Example 93
CID 142562138
US11440899, Example 94
CID 142562160
(2S)-2-[[1-[5-fluoro-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 60110372
(2S)-2-[[1-[5-fluoro-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 60110471
2-(3,3-Difluoropiperidin-4-yl)oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561938
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 161463562) is (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NCc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is WCDBTNGFPQBHPE-UCRKPPETSA-N. The full InChI is InChI=1S/C37H42N8O3.C4F6O2/c1-3-29-35(42-23-43-36(29)45-17-14-27(15-18-45)31-12-11-28-5-4-16-39-34(28)44-31)41-22-32(37(46)47)40-21-25-8-13-33(48-2)30(19-25)26-9-6-24(20-38)7-10-26;5-3(6,7)1(11)2(12)4(8,9)10/h6-13,19,23,27,32,40H,3-5,14-18,21-22H2,1-2H3,(H,39,44)(H,46,47)(H,41,42,43);/t32-;/m0./s1.
What are the key properties of (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 840.83 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-cyanophenyl)-4-methoxyphenyl]methylamino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 161463562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).