6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine

C29H30F2N6O — CID 162036056

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1cccc(C2=C(C)N=C(C3(C)CCN(c4ncnc5c4C=C(c4cnn(C(F)F)c4)C5)CC3)C2)c1
InChIInChI=1S/C29H30F2N6O/c1-18-23(19-5-4-6-22(11-19)38-3)14-26(35-18)29(2)7-9-36(10-8-29)27-24-12-20(13-25(24)32-17-33-27)21-15-34-37(16-21)28(30)31/h4-6,11-12,15-17,28H,7-10,13-14H2,1-3H3
InChIKeyYWQSMTBYUHJTGU-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.06
Rot. Bonds6

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 162036056) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine
PubChem CID162036056
Molecular FormulaC29H30F2N6O
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1cccc(C2=C(C)N=C(C3(C)CCN(c4ncnc5c4C=C(c4cnn(C(F)F)c4)C5)CC3)C2)c1
InChIInChI=1S/C29H30F2N6O/c1-18-23(19-5-4-6-22(11-19)38-3)14-26(35-18)29(2)7-9-36(10-8-29)27-24-12-20(13-25(24)32-17-33-27)21-15-34-37(16-21)28(30)31/h4-6,11-12,15-17,28H,7-10,13-14H2,1-3H3
InChIKeyYWQSMTBYUHJTGU-UHFFFAOYSA-N
XLogP6.06
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 162036056) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine is COc1cccc(C2=C(C)N=C(C3(C)CCN(c4ncnc5c4C=C(c4cnn(C(F)F)c4)C5)CC3)C2)c1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is YWQSMTBYUHJTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O/c1-18-23(19-5-4-6-22(11-19)38-3)14-26(35-18)29(2)7-9-36(10-8-29)27-24-12-20(13-25(24)32-17-33-27)21-15-34-37(16-21)28(30)31/h4-6,11-12,15-17,28H,7-10,13-14H2,1-3H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 516.60 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 162036056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).