7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C29H25F6N7O — CID 161343006

IUPAC7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C29H25F6N7O/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3
InChIKeyWTNOPYMUKLMPLE-UHFFFAOYSA-N
MW601.56 g/mol
LogP5.83
Rot. Bonds5

About 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161343006) has the molecular formula C29H25F6N7O and a molecular weight of 601.56 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161343006
Molecular FormulaC29H25F6N7O
Molecular Weight601.56 g/mol
Exact Mass601.20
IUPAC Name7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C29H25F6N7O/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3
InChIKeyWTNOPYMUKLMPLE-UHFFFAOYSA-N
XLogP5.83
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161343006) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1.
What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WTNOPYMUKLMPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N7O/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3.
What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 601.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161343006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).