3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine

C21H25F2N7O — CID 164859819

IUPAC3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
SMILESCCC(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)F)c3)cc12
InChIInChI=1S/C21H25F2N7O/c1-2-16(20-25-4-5-26-20)29-6-3-21(12-29)17-10-15(28-30(17)7-8-31-21)13-9-14(18(22)23)19(24)27-11-13/h4-5,9-11,16,18H,2-3,6-8,12H2,1H3,(H2,24,27)(H,25,26)/t16?,21-/m1/s1
InChIKeyNYPYCTNXSCLPNZ-CAWMZFRYSA-N
MW429.48 g/mol
LogP3.27
Rot. Bonds5

About 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine

3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine (PubChem CID 164859819) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
PubChem CID164859819
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine
SMILESCCC(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)F)c3)cc12
InChIInChI=1S/C21H25F2N7O/c1-2-16(20-25-4-5-26-20)29-6-3-21(12-29)17-10-15(28-30(17)7-8-31-21)13-9-14(18(22)23)19(24)27-11-13/h4-5,9-11,16,18H,2-3,6-8,12H2,1H3,(H2,24,27)(H,25,26)/t16?,21-/m1/s1
InChIKeyNYPYCTNXSCLPNZ-CAWMZFRYSA-N
XLogP3.27
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine (CID 164859819) is 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine is CCC(c1ncc[nH]1)N1CC[C@]2(C1)OCCn1nc(-c3cnc(N)c(C(F)F)c3)cc12.
What is the InChIKey of 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
The InChIKey is NYPYCTNXSCLPNZ-CAWMZFRYSA-N. The full InChI is InChI=1S/C21H25F2N7O/c1-2-16(20-25-4-5-26-20)29-6-3-21(12-29)17-10-15(28-30(17)7-8-31-21)13-9-14(18(22)23)19(24)27-11-13/h4-5,9-11,16,18H,2-3,6-8,12H2,1H3,(H2,24,27)(H,25,26)/t16?,21-/m1/s1.
What are the key properties of 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine?
3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine has a molecular weight of 429.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(4R)-1'-[1-(1H-imidazol-2-yl)propyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]pyridin-2-amine is sourced from PubChem (CID 164859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).