[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C21H24FN5O3 — CID 138482747

IUPAC[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CC(c3ccc(OCC4CC4)cc3)C2)c1F
InChIInChI=1S/C21H24FN5O3/c22-18-15(12-30-21(28)26-20(23)24)7-8-25-19(18)27-9-16(10-27)14-3-5-17(6-4-14)29-11-13-1-2-13/h3-8,13,16H,1-2,9-12H2,(H4,23,24,26,28)
InChIKeyGNAQUNZWIUJHML-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.52
Rot. Bonds7

About [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 138482747) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID138482747
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CC(c3ccc(OCC4CC4)cc3)C2)c1F
InChIInChI=1S/C21H24FN5O3/c22-18-15(12-30-21(28)26-20(23)24)7-8-25-19(18)27-9-16(10-27)14-3-5-17(6-4-14)29-11-13-1-2-13/h3-8,13,16H,1-2,9-12H2,(H4,23,24,26,28)
InChIKeyGNAQUNZWIUJHML-UHFFFAOYSA-N
XLogP2.52
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 138482747) is [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CC(c3ccc(OCC4CC4)cc3)C2)c1F.
What is the InChIKey of [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is GNAQUNZWIUJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-18-15(12-30-21(28)26-20(23)24)7-8-25-19(18)27-9-16(10-27)14-3-5-17(6-4-14)29-11-13-1-2-13/h3-8,13,16H,1-2,9-12H2,(H4,23,24,26,28).
What are the key properties of [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 413.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 138482747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).