2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol

C21H33F2N3O3 — CID 163750072

IUPAC2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol
SMILESCC(C)CC(C)(CO)NC(O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H33F2N3O3/c1-14(2)10-20(3,13-27)25-18(28)16-6-7-17(26-9-8-21(22,23)12-26)19(24-16)29-11-15-4-5-15/h6-7,14-15,18,25,27-28H,4-5,8-13H2,1-3H3
InChIKeyLPFSUCGOXMSYCK-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.09
Rot. Bonds10

About 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol

2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol (PubChem CID 163750072) has the molecular formula C21H33F2N3O3 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol
PubChem CID163750072
Molecular FormulaC21H33F2N3O3
Molecular Weight413.51 g/mol
Exact Mass413.25
IUPAC Name2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol
SMILESCC(C)CC(C)(CO)NC(O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H33F2N3O3/c1-14(2)10-20(3,13-27)25-18(28)16-6-7-17(26-9-8-21(22,23)12-26)19(24-16)29-11-15-4-5-15/h6-7,14-15,18,25,27-28H,4-5,8-13H2,1-3H3
InChIKeyLPFSUCGOXMSYCK-UHFFFAOYSA-N
XLogP3.09
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol?
The IUPAC name of 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol (CID 163750072) is 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol.
What is the SMILES notation for 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol?
The canonical SMILES for 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol is CC(C)CC(C)(CO)NC(O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol?
The InChIKey is LPFSUCGOXMSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3/c1-14(2)10-20(3,13-27)25-18(28)16-6-7-17(26-9-8-21(22,23)12-26)19(24-16)29-11-15-4-5-15/h6-7,14-15,18,25,27-28H,4-5,8-13H2,1-3H3.
What are the key properties of 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol?
2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol has a molecular weight of 413.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(cyclopropylmethoxy)-5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-hydroxymethyl]amino]-2,4-dimethylpentan-1-ol is sourced from PubChem (CID 163750072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).