1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C22H25ClFN5O2 — CID 172590071

IUPAC1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(Cl)c(C3CCN(C(=O)c4ccc(F)cc4)C3)n2)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-14(30)28-10-7-18(8-11-28)26-22-25-12-19(23)20(27-22)16-6-9-29(13-16)21(31)15-2-4-17(24)5-3-15/h2-5,12,16,18H,6-11,13H2,1H3,(H,25,26,27)
InChIKeyDUYQWGQANPPIJR-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 172590071) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID172590071
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(Cl)c(C3CCN(C(=O)c4ccc(F)cc4)C3)n2)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-14(30)28-10-7-18(8-11-28)26-22-25-12-19(23)20(27-22)16-6-9-29(13-16)21(31)15-2-4-17(24)5-3-15/h2-5,12,16,18H,6-11,13H2,1H3,(H,25,26,27)
InChIKeyDUYQWGQANPPIJR-UHFFFAOYSA-N
XLogP3.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 172590692
[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
CID 172590416
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
1-[4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42868116
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
[4-(4-fluorophenyl)phenyl]-[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 58494521
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
(4-fluorophenyl)-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
CID 155512824

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 172590071) is 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(Cl)c(C3CCN(C(=O)c4ccc(F)cc4)C3)n2)CC1.
What is the InChIKey of 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is DUYQWGQANPPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-14(30)28-10-7-18(8-11-28)26-22-25-12-19(23)20(27-22)16-6-9-29(13-16)21(31)15-2-4-17(24)5-3-15/h2-5,12,16,18H,6-11,13H2,1H3,(H,25,26,27).
What are the key properties of 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 445.93 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172590071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).