1-[6-[1-[[3-[4-[[6-chloro-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

C38H40ClF3N10O5S — CID 170639087

IUPAC1-[6-[1-[[3-[4-[[6-chloro-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)N5CCC(Nc6ncc7cc(Cl)c(=O)n(CC(F)(F)F)c7n6)CC5)c4)CC3)cc21
InChIInChI=1S/C38H40ClF3N10O5S/c1-48-31-19-25(5-6-29(31)34(47-48)51-16-11-32(53)45-37(51)55)24-7-12-49(13-8-24)21-23-3-2-4-28(17-23)58(56,57)50-14-9-27(10-15-50)44-36-43-20-26-18-30(39)35(54)52(33(26)46-36)22-38(40,41)42/h2-6,17-20,24,27H,7-16,21-22H2,1H3,(H,43,44,46)(H,45,53,55)
InChIKeyMYCACJZOJGOCDZ-UHFFFAOYSA-N
MW841.32 g/mol
LogP4.99
Rot. Bonds9

About 1-[6-[1-[[3-[4-[[6-chloro-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-[4-[[6-chloro-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 170639087) has the molecular formula C38H40ClF3N10O5S and a molecular weight of 841.32 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[6-chloro-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-[4-[[6-chloro-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 CID170639087
Molecular FormulaC38H40ClF3N10O5S
Molecular Weight841.32 g/mol
Exact Mass840.25
IUPAC Name1-[6-[1-[[3-[4-[[6-chloro-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)N5CCC(Nc6ncc7cc(Cl)c(=O)n(CC(F)(F)F)c7n6)CC5)c4)CC3)cc21
InChIInChI=1S/C38H40ClF3N10O5S/c1-48-31-19-25(5-6-29(31)34(47-48)51-16-11-32(53)45-37(51)55)24-7-12-49(13-8-24)21-23-3-2-4-28(17-23)58(56,57)50-14-9-27(10-15-50)44-36-43-20-26-18-30(39)35(54)52(33(26)46-36)22-38(40,41)42/h2-6,17-20,24,27H,7-16,21-22H2,1H3,(H,43,44,46)(H,45,53,55)
InChIKeyMYCACJZOJGOCDZ-UHFFFAOYSA-N
XLogP4.99
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.32
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[3-[4-[[6-chloro-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-[4-[[6-chloro-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-[4-[[6-chloro-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 170639087) is 1-[6-[1-[[3-[4-[[6-chloro-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-[4-[[6-chloro-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-[4-[[6-chloro-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)N5CCC(Nc6ncc7cc(Cl)c(=O)n(CC(F)(F)F)c7n6)CC5)c4)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[4-[[6-chloro-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 MYCACJZOJGOCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N10O5S/c1-48-31-19-25(5-6-29(31)34(47-48)51-16-11-32(53)45-37(51)55)24-7-12-49(13-8-24)21-23-3-2-4-28(17-23)58(56,57)50-14-9-27(10-15-50)44-36-43-20-26-18-30(39)35(54)52(33(26)46-36)22-38(40,41)42/h2-6,17-20,24,27H,7-16,21-22H2,1H3,(H,43,44,46)(H,45,53,55).
What are the key properties of 1-[6-[1-[[3-[4-[[6-chloro-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-[4-[[6-chloro-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 841.32 g/mol, XLogP of 4.99, 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-[4-[[6-chloro-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 170639087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).