[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

C23H29F2N5O2 — CID 169094677

IUPAC[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C23H29F2N5O2/c24-21-18(17-15-26-30(16-17)20-5-1-4-14-32-20)6-7-19(22(21)25)27-10-12-29(13-11-27)23(31)28-8-2-3-9-28/h6-7,15-16,20H,1-5,8-14H2
InChIKeyFPGUMHOHEZDDRQ-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.87
Rot. Bonds3

About [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 169094677) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID169094677
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1
InChIInChI=1S/C23H29F2N5O2/c24-21-18(17-15-26-30(16-17)20-5-1-4-14-32-20)6-7-19(22(21)25)27-10-12-29(13-11-27)23(31)28-8-2-3-9-28/h6-7,15-16,20H,1-5,8-14H2
InChIKeyFPGUMHOHEZDDRQ-UHFFFAOYSA-N
XLogP3.87
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 169094677) is [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2F)CC1.
What is the InChIKey of [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FPGUMHOHEZDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c24-21-18(17-15-26-30(16-17)20-5-1-4-14-32-20)6-7-19(22(21)25)27-10-12-29(13-11-27)23(31)28-8-2-3-9-28/h6-7,15-16,20H,1-5,8-14H2.
What are the key properties of [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 445.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 169094677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).