(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H18ClF3N4O — CID 90413328

IUPAC(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@H](Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H18ClF3N4O/c1-9(15-5-2-10(20)8-25-15)26-11-3-4-14(21)12(6-11)19(17(22)23)13-7-16(13)28-18(24)27-19/h2-6,8-9,13,16-17,26H,7H2,1H3,(H2,24,27)/t9-,13+,16-,19-/m1/s1
InChIKeyURMHMSCMGWZVRD-WCSJZASUSA-N
MW410.83 g/mol
LogP4.24
Rot. Bonds5

About (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90413328) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90413328
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@H](Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H18ClF3N4O/c1-9(15-5-2-10(20)8-25-15)26-11-3-4-14(21)12(6-11)19(17(22)23)13-7-16(13)28-18(24)27-19/h2-6,8-9,13,16-17,26H,7H2,1H3,(H2,24,27)/t9-,13+,16-,19-/m1/s1
InChIKeyURMHMSCMGWZVRD-WCSJZASUSA-N
XLogP4.24
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90413328) is (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@@H](Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1)c1ccc(Cl)cn1.
What is the InChIKey of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is URMHMSCMGWZVRD-WCSJZASUSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-9(15-5-2-10(20)8-25-15)26-11-3-4-14(21)12(6-11)19(17(22)23)13-7-16(13)28-18(24)27-19/h2-6,8-9,13,16-17,26H,7H2,1H3,(H2,24,27)/t9-,13+,16-,19-/m1/s1.
What are the key properties of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 410.83 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90413328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).