3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C19H21F3N6O2S — CID 118876379

IUPAC3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C19H21F3N6O2S/c20-11-1-2-27(7-11)19-25-14(10-3-15(30-18(21)22)17(23)24-6-10)5-16(26-19)28-8-13-4-12(28)9-31(13)29/h3,5-6,11-13,18H,1-2,4,7-9H2,(H2,23,24)/t11-,12+,13+,31+/m1/s1
InChIKeyVMXXDTQNHHDJRM-LPZWFSFJSA-N
MW454.48 g/mol
LogP1.98
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 118876379) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID118876379
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C19H21F3N6O2S/c20-11-1-2-27(7-11)19-25-14(10-3-15(30-18(21)22)17(23)24-6-10)5-16(26-19)28-8-13-4-12(28)9-31(13)29/h3,5-6,11-13,18H,1-2,4,7-9H2,(H2,23,24)/t11-,12+,13+,31+/m1/s1
InChIKeyVMXXDTQNHHDJRM-LPZWFSFJSA-N
XLogP1.98
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 118876379) is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3C[S@@]4=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is VMXXDTQNHHDJRM-LPZWFSFJSA-N. The full InChI is InChI=1S/C19H21F3N6O2S/c20-11-1-2-27(7-11)19-25-14(10-3-15(30-18(21)22)17(23)24-6-10)5-16(26-19)28-8-13-4-12(28)9-31(13)29/h3,5-6,11-13,18H,1-2,4,7-9H2,(H2,23,24)/t11-,12+,13+,31+/m1/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 454.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 118876379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).