(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid

C30H36FN7O3 — CID 58149567

IUPAC(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-24-28(33-17-21(30(40)41)15-26(39)36-23-7-3-6-22(31)16-23)34-18-35-29(24)38-13-10-19(11-14-38)25-9-8-20-5-4-12-32-27(20)37-25/h3,6-9,16,18-19,21H,2,4-5,10-15,17H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35)/t21-/m0/s1
InChIKeyNFSBPISXFPXJBU-NRFANRHFSA-N
MW561.66 g/mol
LogP4.46
Rot. Bonds10

About (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid (PubChem CID 58149567) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid
PubChem CID58149567
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
IUPAC Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-24-28(33-17-21(30(40)41)15-26(39)36-23-7-3-6-22(31)16-23)34-18-35-29(24)38-13-10-19(11-14-38)25-9-8-20-5-4-12-32-27(20)37-25/h3,6-9,16,18-19,21H,2,4-5,10-15,17H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35)/t21-/m0/s1
InChIKeyNFSBPISXFPXJBU-NRFANRHFSA-N
XLogP4.46
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid with MolForge

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Related Compounds

Bexotegras
CID 135390719
3-(2-Methylpyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 9846634
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463413
(2S)-2-[(7-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464179
1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
CID 119098922
1-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119098919
(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463371
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463403
(2S)-2-[(6,7-difluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463411
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463469
(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463583
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid (CID 58149567) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid is CCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is NFSBPISXFPXJBU-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-2-24-28(33-17-21(30(40)41)15-26(39)36-23-7-3-6-22(31)16-23)34-18-35-29(24)38-13-10-19(11-14-38)25-9-8-20-5-4-12-32-27(20)37-25/h3,6-9,16,18-19,21H,2,4-5,10-15,17H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid?
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 561.66 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 58149567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).