1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol

C21H26F3N5O — CID 170005108

IUPAC1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC(c2cnc(N3CCC(C(F)(F)F)C3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C21H26F3N5O/c1-3-20(30)29-8-4-14(12-29)17-11-25-19(10-16(17)18-6-7-27(2)26-18)28-9-5-15(13-28)21(22,23)24/h3,6-7,10-11,14-15,20,30H,1,4-5,8-9,12-13H2,2H3
InChIKeyFPISBPSBHSSPPH-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.16
Rot. Bonds5

About 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol

1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol (PubChem CID 170005108) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol
PubChem CID170005108
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC(c2cnc(N3CCC(C(F)(F)F)C3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C21H26F3N5O/c1-3-20(30)29-8-4-14(12-29)17-11-25-19(10-16(17)18-6-7-27(2)26-18)28-9-5-15(13-28)21(22,23)24/h3,6-7,10-11,14-15,20,30H,1,4-5,8-9,12-13H2,2H3
InChIKeyFPISBPSBHSSPPH-UHFFFAOYSA-N
XLogP3.16
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol (CID 170005108) is 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCC(c2cnc(N3CCC(C(F)(F)F)C3)cc2-c2ccn(C)n2)C1.
What is the InChIKey of 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol?
The InChIKey is FPISBPSBHSSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-3-20(30)29-8-4-14(12-29)17-11-25-19(10-16(17)18-6-7-27(2)26-18)28-9-5-15(13-28)21(22,23)24/h3,6-7,10-11,14-15,20,30H,1,4-5,8-9,12-13H2,2H3.
What are the key properties of 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol?
1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol has a molecular weight of 421.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 170005108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).