4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

C23H27FN6 — CID 92572816

IUPAC4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESFc1ccccc1CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C23H27FN6/c24-20-8-2-1-6-17(20)15-29-11-5-7-18(16-29)22-19(14-26-28-22)21-9-10-25-23(27-21)30-12-3-4-13-30/h1-2,6,8-10,14,18H,3-5,7,11-13,15-16H2,(H,26,28)/t18-/m0/s1
InChIKeyJMAYYGNIOFBQGT-SFHVURJKSA-N
MW406.51 g/mol
LogP3.99
Rot. Bonds5

About 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 92572816) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID92572816
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESFc1ccccc1CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C23H27FN6/c24-20-8-2-1-6-17(20)15-29-11-5-7-18(16-29)22-19(14-26-28-22)21-9-10-25-23(27-21)30-12-3-4-13-30/h1-2,6,8-10,14,18H,3-5,7,11-13,15-16H2,(H,26,28)/t18-/m0/s1
InChIKeyJMAYYGNIOFBQGT-SFHVURJKSA-N
XLogP3.99
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92574725
4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92556274
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 45218502
4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 93240387
1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110224806
2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110224791
2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
CID 45168258
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
1-[4-(5-cyclohexyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 118741386
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 45240609

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (CID 92572816) is 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is Fc1ccccc1CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1.
What is the InChIKey of 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is JMAYYGNIOFBQGT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27FN6/c24-20-8-2-1-6-17(20)15-29-11-5-7-18(16-29)22-19(14-26-28-22)21-9-10-25-23(27-21)30-12-3-4-13-30/h1-2,6,8-10,14,18H,3-5,7,11-13,15-16H2,(H,26,28)/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 406.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 92572816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).