3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one

C21H26ClF2N5O2 — CID 163963556

IUPAC3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCCC1CN(CC2CC2(F)F)C1=O
InChIInChI=1S/C21H26ClF2N5O2/c1-2-28(17-13-29(26-19(17)22)16-6-4-8-25-10-16)18(30)7-3-5-14-11-27(20(14)31)12-15-9-21(15,23)24/h4,6,8,10,13-15,18,30H,2-3,5,7,9,11-12H2,1H3
InChIKeySJQFRSCHBCDPBY-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.35
Rot. Bonds10

About 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one

3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one (PubChem CID 163963556) has the molecular formula C21H26ClF2N5O2 and a molecular weight of 453.92 g/mol. Its IUPAC name is 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one
PubChem CID163963556
Molecular FormulaC21H26ClF2N5O2
Molecular Weight453.92 g/mol
Exact Mass453.17
IUPAC Name3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCCC1CN(CC2CC2(F)F)C1=O
InChIInChI=1S/C21H26ClF2N5O2/c1-2-28(17-13-29(26-19(17)22)16-6-4-8-25-10-16)18(30)7-3-5-14-11-27(20(14)31)12-15-9-21(15,23)24/h4,6,8,10,13-15,18,30H,2-3,5,7,9,11-12H2,1H3
InChIKeySJQFRSCHBCDPBY-UHFFFAOYSA-N
XLogP3.35
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one?
The IUPAC name of 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one (CID 163963556) is 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one.
What is the SMILES notation for 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one?
The canonical SMILES for 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one is CCN(c1cn(-c2cccnc2)nc1Cl)C(O)CCCC1CN(CC2CC2(F)F)C1=O.
What is the InChIKey of 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one?
The InChIKey is SJQFRSCHBCDPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N5O2/c1-2-28(17-13-29(26-19(17)22)16-6-4-8-25-10-16)18(30)7-3-5-14-11-27(20(14)31)12-15-9-21(15,23)24/h4,6,8,10,13-15,18,30H,2-3,5,7,9,11-12H2,1H3.
What are the key properties of 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one?
3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one has a molecular weight of 453.92 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-hydroxybutyl]-1-[(2,2-difluorocyclopropyl)methyl]azetidin-2-one is sourced from PubChem (CID 163963556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).