4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline

C27H30F3N7O — CID 142464375

IUPAC4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC(F)(F)C6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30F3N7O/c1-34-9-10-36(17-27(29,30)16-34)18-4-7-35(8-5-18)19-13-32-26-22(14-33-37(26)15-19)20-3-6-31-24-12-23(28)25(38-2)11-21(20)24/h3,6,11-15,18H,4-5,7-10,16-17H2,1-2H3
InChIKeyYXRKQFHRPRJJTM-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.94
Rot. Bonds4

About 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline

4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline (PubChem CID 142464375) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline.

Molecular Properties

Compound Name4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
PubChem CID142464375
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC(F)(F)C6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30F3N7O/c1-34-9-10-36(17-27(29,30)16-34)18-4-7-35(8-5-18)19-13-32-26-22(14-33-37(26)15-19)20-3-6-31-24-12-23(28)25(38-2)11-21(20)24/h3,6,11-15,18H,4-5,7-10,16-17H2,1-2H3
InChIKeyYXRKQFHRPRJJTM-UHFFFAOYSA-N
XLogP3.94
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The IUPAC name of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline (CID 142464375) is 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline.
What is the SMILES notation for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The canonical SMILES for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline is COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC(F)(F)C6)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The InChIKey is YXRKQFHRPRJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-34-9-10-36(17-27(29,30)16-34)18-4-7-35(8-5-18)19-13-32-26-22(14-33-37(26)15-19)20-3-6-31-24-12-23(28)25(38-2)11-21(20)24/h3,6,11-15,18H,4-5,7-10,16-17H2,1-2H3.
What are the key properties of 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline has a molecular weight of 525.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline is sourced from PubChem (CID 142464375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).