(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol

C17H28F2N4O — CID 56899816

IUPAC(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
SMILESCC(C)(C)c1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)[nH]n1
InChIInChI=1S/C17H28F2N4O/c1-16(2,3)15-8-12(20-21-15)9-22-10-13(14(24)11-22)23-6-4-17(18,19)5-7-23/h8,13-14,24H,4-7,9-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyTUUJJUBOXMZBDM-KBPBESRZSA-N
MW342.43 g/mol
LogP1.98
Rot. Bonds3

About (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol (PubChem CID 56899816) has the molecular formula C17H28F2N4O and a molecular weight of 342.43 g/mol. Its IUPAC name is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
PubChem CID56899816
Molecular FormulaC17H28F2N4O
Molecular Weight342.43 g/mol
Exact Mass342.22
IUPAC Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
SMILESCC(C)(C)c1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)[nH]n1
InChIInChI=1S/C17H28F2N4O/c1-16(2,3)15-8-12(20-21-15)9-22-10-13(14(24)11-22)23-6-4-17(18,19)5-7-23/h8,13-14,24H,4-7,9-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyTUUJJUBOXMZBDM-KBPBESRZSA-N
XLogP1.98
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 16190318
2-{1-cyclopentyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
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[1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91770286
(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 56705116
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(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
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1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethoxy)piperidine
CID 77084666
1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol (CID 56899816) is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol is CC(C)(C)c1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)[nH]n1.
What is the InChIKey of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol?
The InChIKey is TUUJJUBOXMZBDM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28F2N4O/c1-16(2,3)15-8-12(20-21-15)9-22-10-13(14(24)11-22)23-6-4-17(18,19)5-7-23/h8,13-14,24H,4-7,9-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol has a molecular weight of 342.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56899816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).