4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine

C51H43F7N18 — CID 155376550

IUPAC4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
SMILESCCn1nc(-c2nc(Nc3c(F)cnn3C)nc(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)c2C)cc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C51H43F7N18/c1-7-74-39(61-48-59-19-25(2)40(62-48)29-16-37-44-66-68-46(75(44)26(3)21-72(37)23-29)50(55,56)31-12-8-10-14-33(31)52)18-36(70-74)42-28(5)41(63-49(64-42)65-43-35(54)20-60-71(43)6)30-17-38-45-67-69-47(76(45)27(4)22-73(38)24-30)51(57,58)32-13-9-11-15-34(32)53/h8-20,23-24,26-27H,7,21-22H2,1-6H3,(H,59,61,62)(H,63,64,65)/t26-,27-/m0/s1
InChIKeyQXEKWMPICCDOAO-SVBPBHIXSA-N
MW1041.02 g/mol
LogP10.29
Rot. Bonds12

About 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine

4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine (PubChem CID 155376550) has the molecular formula C51H43F7N18 and a molecular weight of 1041.02 g/mol. Its IUPAC name is 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
PubChem CID155376550
Molecular FormulaC51H43F7N18
Molecular Weight1041.02 g/mol
Exact Mass1040.38
IUPAC Name4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
SMILESCCn1nc(-c2nc(Nc3c(F)cnn3C)nc(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)c2C)cc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C51H43F7N18/c1-7-74-39(61-48-59-19-25(2)40(62-48)29-16-37-44-66-68-46(75(44)26(3)21-72(37)23-29)50(55,56)31-12-8-10-14-33(31)52)18-36(70-74)42-28(5)41(63-49(64-42)65-43-35(54)20-60-71(43)6)30-17-38-45-67-69-47(76(45)27(4)22-73(38)24-30)51(57,58)32-13-9-11-15-34(32)53/h8-20,23-24,26-27H,7,21-22H2,1-6H3,(H,59,61,62)(H,63,64,65)/t26-,27-/m0/s1
InChIKeyQXEKWMPICCDOAO-SVBPBHIXSA-N
XLogP10.29
TPSA182.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.02
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine (CID 155376550) is 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine is CCn1nc(-c2nc(Nc3c(F)cnn3C)nc(-c3cc4n(c3)C[C@H](C)n3c-4nnc3C(F)(F)c3ccccc3F)c2C)cc1Nc1ncc(C)c(-c2cc3n(c2)C[C@H](C)n2c-3nnc2C(F)(F)c2ccccc2F)n1.
What is the InChIKey of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine?
The InChIKey is QXEKWMPICCDOAO-SVBPBHIXSA-N. The full InChI is InChI=1S/C51H43F7N18/c1-7-74-39(61-48-59-19-25(2)40(62-48)29-16-37-44-66-68-46(75(44)26(3)21-72(37)23-29)50(55,56)31-12-8-10-14-33(31)52)18-36(70-74)42-28(5)41(63-49(64-42)65-43-35(54)20-60-71(43)6)30-17-38-45-67-69-47(76(45)27(4)22-73(38)24-30)51(57,58)32-13-9-11-15-34(32)53/h8-20,23-24,26-27H,7,21-22H2,1-6H3,(H,59,61,62)(H,63,64,65)/t26-,27-/m0/s1.
What are the key properties of 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine?
4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine has a molecular weight of 1041.02 g/mol, XLogP of 10.29, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 155376550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).