1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C38H40F4N10O5S — CID 170639024

IUPAC1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(CC(F)(F)F)c7n6)[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C38H40F4N10O5S/c1-48-31-18-25(5-7-28(31)35(47-48)51-16-12-32(53)45-37(51)55)24-9-13-49(14-10-24)20-23-3-2-4-27(17-23)58(56,57)50-15-11-30(29(39)21-50)44-36-43-19-26-6-8-33(54)52(34(26)46-36)22-38(40,41)42/h2-8,17-19,24,29-30H,9-16,20-22H2,1H3,(H,43,44,46)(H,45,53,55)/t29-,30+/m1/s1
InChIKeyCUIMOQVXMUMVIF-IHLOFXLRSA-N
MW824.86 g/mol
LogP4.28
Rot. Bonds9

About 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639024) has the molecular formula C38H40F4N10O5S and a molecular weight of 824.86 g/mol. Its IUPAC name is 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639024
Molecular FormulaC38H40F4N10O5S
Molecular Weight824.86 g/mol
Exact Mass824.28
IUPAC Name1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(CC(F)(F)F)c7n6)[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C38H40F4N10O5S/c1-48-31-18-25(5-7-28(31)35(47-48)51-16-12-32(53)45-37(51)55)24-9-13-49(14-10-24)20-23-3-2-4-27(17-23)58(56,57)50-15-11-30(29(39)21-50)44-36-43-19-26-6-8-33(54)52(34(26)46-36)22-38(40,41)42/h2-8,17-19,24,29-30H,9-16,20-22H2,1H3,(H,43,44,46)(H,45,53,55)/t29-,30+/m1/s1
InChIKeyCUIMOQVXMUMVIF-IHLOFXLRSA-N
XLogP4.28
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.86
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639024) is 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(CC(F)(F)F)c7n6)[C@H](F)C5)c4)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CUIMOQVXMUMVIF-IHLOFXLRSA-N. The full InChI is InChI=1S/C38H40F4N10O5S/c1-48-31-18-25(5-7-28(31)35(47-48)51-16-12-32(53)45-37(51)55)24-9-13-49(14-10-24)20-23-3-2-4-27(17-23)58(56,57)50-15-11-30(29(39)21-50)44-36-43-19-26-6-8-33(54)52(34(26)46-36)22-38(40,41)42/h2-8,17-19,24,29-30H,9-16,20-22H2,1H3,(H,43,44,46)(H,45,53,55)/t29-,30+/m1/s1.
What are the key properties of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 824.86 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[[7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).