7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine

C34H30F3N7O3S — CID 118356332

IUPAC7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C34H30F3N7O3S/c1-21-8-10-22(11-9-21)29-30(34(35,36)37)42-31(41-29)23-13-16-43(17-14-23)32-26-19-27(24-12-15-38-28(18-24)47-2)44(33(26)40-20-39-32)48(45,46)25-6-4-3-5-7-25/h3-12,15,18-20,23H,13-14,16-17H2,1-2H3,(H,41,42)
InChIKeyNBMZDXHBSZFTIP-UHFFFAOYSA-N
MW673.72 g/mol
LogP6.84
Rot. Bonds7

About 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 118356332) has the molecular formula C34H30F3N7O3S and a molecular weight of 673.72 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID118356332
Molecular FormulaC34H30F3N7O3S
Molecular Weight673.72 g/mol
Exact Mass673.21
IUPAC Name7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C34H30F3N7O3S/c1-21-8-10-22(11-9-21)29-30(34(35,36)37)42-31(41-29)23-13-16-43(17-14-23)32-26-19-27(24-12-15-38-28(18-24)47-2)44(33(26)40-20-39-32)48(45,46)25-6-4-3-5-7-25/h3-12,15,18-20,23H,13-14,16-17H2,1-2H3,(H,41,42)
InChIKeyNBMZDXHBSZFTIP-UHFFFAOYSA-N
XLogP6.84
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine (CID 118356332) is 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is NBMZDXHBSZFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O3S/c1-21-8-10-22(11-9-21)29-30(34(35,36)37)42-31(41-29)23-13-16-43(17-14-23)32-26-19-27(24-12-15-38-28(18-24)47-2)44(33(26)40-20-39-32)48(45,46)25-6-4-3-5-7-25/h3-12,15,18-20,23H,13-14,16-17H2,1-2H3,(H,41,42).
What are the key properties of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 673.72 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118356332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).