3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C37H34ClF5N8O5 — CID 87507420

IUPAC3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33ClF2N8O3.C2HF3O2/c1-18(2)40-32(47)20-8-7-19(3)23(15-20)29-24-17-39-34(48)46(30-25(37)5-4-6-26(30)38)31(24)43-33(42-29)44-13-11-22(12-14-44)45-28-10-9-21(36)16-27(28)41-35(45)49;3-2(4,5)1(6)7/h4-10,15-16,18,22H,11-14,17H2,1-3H3,(H,39,48)(H,40,47)(H,41,49);(H,6,7)
InChIKeyKQMJADYKWYPHSB-UHFFFAOYSA-N
MW801.17 g/mol
LogP7.00
Rot. Bonds6

About 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 87507420) has the molecular formula C37H34ClF5N8O5 and a molecular weight of 801.17 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID87507420
Molecular FormulaC37H34ClF5N8O5
Molecular Weight801.17 g/mol
Exact Mass800.23
IUPAC Name3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33ClF2N8O3.C2HF3O2/c1-18(2)40-32(47)20-8-7-19(3)23(15-20)29-24-17-39-34(48)46(30-25(37)5-4-6-26(30)38)31(24)43-33(42-29)44-13-11-22(12-14-44)45-28-10-9-21(36)16-27(28)41-35(45)49;3-2(4,5)1(6)7/h4-10,15-16,18,22H,11-14,17H2,1-3H3,(H,39,48)(H,40,47)(H,41,49);(H,6,7)
InChIKeyKQMJADYKWYPHSB-UHFFFAOYSA-N
XLogP7.00
TPSA165.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 87507420) is 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KQMJADYKWYPHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF2N8O3.C2HF3O2/c1-18(2)40-32(47)20-8-7-19(3)23(15-20)29-24-17-39-34(48)46(30-25(37)5-4-6-26(30)38)31(24)43-33(42-29)44-13-11-22(12-14-44)45-28-10-9-21(36)16-27(28)41-35(45)49;3-2(4,5)1(6)7/h4-10,15-16,18,22H,11-14,17H2,1-3H3,(H,39,48)(H,40,47)(H,41,49);(H,6,7).
What are the key properties of 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 801.17 g/mol, XLogP of 7.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87507420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).