1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

C21H24F2N6O2 — CID 123499565

IUPAC1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCCOc1n[nH]c2cc(NC(=O)NC3CN(C)C(C(F)F)C3c3ccccc3)ncc12
InChIInChI=1S/C21H24F2N6O2/c1-3-31-20-13-10-24-16(9-14(13)27-28-20)26-21(30)25-15-11-29(2)18(19(22)23)17(15)12-7-5-4-6-8-12/h4-10,15,17-19H,3,11H2,1-2H3,(H,27,28)(H2,24,25,26,30)
InChIKeyVXFQVNHPXSRXFR-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.21
Rot. Bonds6

About 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 123499565) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
PubChem CID123499565
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCCOc1n[nH]c2cc(NC(=O)NC3CN(C)C(C(F)F)C3c3ccccc3)ncc12
InChIInChI=1S/C21H24F2N6O2/c1-3-31-20-13-10-24-16(9-14(13)27-28-20)26-21(30)25-15-11-29(2)18(19(22)23)17(15)12-7-5-4-6-8-12/h4-10,15,17-19H,3,11H2,1-2H3,(H,27,28)(H2,24,25,26,30)
InChIKeyVXFQVNHPXSRXFR-UHFFFAOYSA-N
XLogP3.21
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 123499565) is 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is CCOc1n[nH]c2cc(NC(=O)NC3CN(C)C(C(F)F)C3c3ccccc3)ncc12.
What is the InChIKey of 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The InChIKey is VXFQVNHPXSRXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-3-31-20-13-10-24-16(9-14(13)27-28-20)26-21(30)25-15-11-29(2)18(19(22)23)17(15)12-7-5-4-6-8-12/h4-10,15,17-19H,3,11H2,1-2H3,(H,27,28)(H2,24,25,26,30).
What are the key properties of 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 430.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 123499565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).