4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid

C40H47F2N7O5 — CID 175523947

IUPAC4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCC4CCN(CCCC(=O)O)CC4)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C40H47F2N7O5/c1-6-32(50)47-19-20-48(26(5)22-47)38-28-21-30(42)36(44-39(28)49(40(53)45-38)37-25(4)12-15-43-35(37)24(2)3)34-29(41)9-7-10-31(34)54-23-27-13-17-46(18-14-27)16-8-11-33(51)52/h6-7,9-10,12,15,21,24,26-27H,1,8,11,13-14,16-20,22-23H2,2-5H3,(H,51,52)/t26-/m0/s1
InChIKeyGGJICJDCPUEYET-SANMLTNESA-N
MW743.86 g/mol
LogP5.73
Rot. Bonds12

About 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid

4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid (PubChem CID 175523947) has the molecular formula C40H47F2N7O5 and a molecular weight of 743.86 g/mol. Its IUPAC name is 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid
PubChem CID175523947
Molecular FormulaC40H47F2N7O5
Molecular Weight743.86 g/mol
Exact Mass743.36
IUPAC Name4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCC4CCN(CCCC(=O)O)CC4)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C40H47F2N7O5/c1-6-32(50)47-19-20-48(26(5)22-47)38-28-21-30(42)36(44-39(28)49(40(53)45-38)37-25(4)12-15-43-35(37)24(2)3)34-29(41)9-7-10-31(34)54-23-27-13-17-46(18-14-27)16-8-11-33(51)52/h6-7,9-10,12,15,21,24,26-27H,1,8,11,13-14,16-20,22-23H2,2-5H3,(H,51,52)/t26-/m0/s1
InChIKeyGGJICJDCPUEYET-SANMLTNESA-N
XLogP5.73
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid (CID 175523947) is 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCC4CCN(CCCC(=O)O)CC4)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
The InChIKey is GGJICJDCPUEYET-SANMLTNESA-N. The full InChI is InChI=1S/C40H47F2N7O5/c1-6-32(50)47-19-20-48(26(5)22-47)38-28-21-30(42)36(44-39(28)49(40(53)45-38)37-25(4)12-15-43-35(37)24(2)3)34-29(41)9-7-10-31(34)54-23-27-13-17-46(18-14-27)16-8-11-33(51)52/h6-7,9-10,12,15,21,24,26-27H,1,8,11,13-14,16-20,22-23H2,2-5H3,(H,51,52)/t26-/m0/s1.
What are the key properties of 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid?
4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid has a molecular weight of 743.86 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 175523947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).