5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride

C16H22ClF2N5O2 — CID 175430732

IUPAC5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.[N-]=[N+]=NCC1CC(Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H21F2N5O2.ClH/c17-16(18)25-14-4-3-11(6-15(14)24-9-10-1-2-10)22-13-5-12(20-7-13)8-21-23-19;/h3-4,6,10,12-13,16,20,22H,1-2,5,7-9H2;1H
InChIKeyGEYRPIMHWUQZTG-UHFFFAOYSA-N
MW389.83 g/mol
LogP3.95
Rot. Bonds9

About 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride

5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 175430732) has the molecular formula C16H22ClF2N5O2 and a molecular weight of 389.83 g/mol. Its IUPAC name is 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride
PubChem CID175430732
Molecular FormulaC16H22ClF2N5O2
Molecular Weight389.83 g/mol
Exact Mass389.14
IUPAC Name5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.[N-]=[N+]=NCC1CC(Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H21F2N5O2.ClH/c17-16(18)25-14-4-3-11(6-15(14)24-9-10-1-2-10)22-13-5-12(20-7-13)8-21-23-19;/h3-4,6,10,12-13,16,20,22H,1-2,5,7-9H2;1H
InChIKeyGEYRPIMHWUQZTG-UHFFFAOYSA-N
XLogP3.95
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911274
methyl (2S,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911288
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 175911299
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
(3S)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-oxopiperidine-3-carboxamide
CID 142869382
N-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]ethyl]-2-(1H-imidazol-5-yl)acetamide
CID 162601924
[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 175913687
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-[(3S)-6-oxopiperidin-3-yl]benzamide
CID 10473302

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride (CID 175430732) is 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride is Cl.[N-]=[N+]=NCC1CC(Nc2ccc(OC(F)F)c(OCC3CC3)c2)CN1.
What is the InChIKey of 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is GEYRPIMHWUQZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2.ClH/c17-16(18)25-14-4-3-11(6-15(14)24-9-10-1-2-10)22-13-5-12(20-7-13)8-21-23-19;/h3-4,6,10,12-13,16,20,22H,1-2,5,7-9H2;1H.
What are the key properties of 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride?
5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 389.83 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 175430732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).