(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C17H16ClF4N5O — CID 90441969

IUPAC(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H16ClF4N5O/c18-11-6-27(15(21)22)26-13(11)5-24-8-1-2-12(20)9(3-8)17(7-19)10-4-14(10)28-16(23)25-17/h1-3,6,10,14-15,24H,4-5,7H2,(H2,23,25)/t10-,14+,17+/m0/s1
InChIKeyKMTJPQQMWNENRF-NCAQKEMTSA-N
MW417.79 g/mol
LogP3.58
Rot. Bonds6

About (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90441969) has the molecular formula C17H16ClF4N5O and a molecular weight of 417.79 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90441969
Molecular FormulaC17H16ClF4N5O
Molecular Weight417.79 g/mol
Exact Mass417.10
IUPAC Name(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H16ClF4N5O/c18-11-6-27(15(21)22)26-13(11)5-24-8-1-2-12(20)9(3-8)17(7-19)10-4-14(10)28-16(23)25-17/h1-3,6,10,14-15,24H,4-5,7H2,(H2,23,25)/t10-,14+,17+/m0/s1
InChIKeyKMTJPQQMWNENRF-NCAQKEMTSA-N
XLogP3.58
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]hydroxylamine
CID 162591750
N-[3-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 166685674
(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401319
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90441882
N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 123724344
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
CID 149375291

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90441969) is (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is KMTJPQQMWNENRF-NCAQKEMTSA-N. The full InChI is InChI=1S/C17H16ClF4N5O/c18-11-6-27(15(21)22)26-13(11)5-24-8-1-2-12(20)9(3-8)17(7-19)10-4-14(10)28-16(23)25-17/h1-3,6,10,14-15,24H,4-5,7H2,(H2,23,25)/t10-,14+,17+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 417.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methylamino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90441969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).