5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

C32H31ClF3N7O2 — CID 159744679

IUPAC5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESClc1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1.FC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C16H16ClN3O.C16H15F3N4O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14;17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,8,13-14,16,18H,7,9H2,(H,19,20);1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t13-,14-,16+;11-,12-,14+/m00/s1
InChIKeyNCWXTGOKDAXUDY-UIVALSPTSA-N
MW638.09 g/mol
LogP6.32
Rot. Bonds6

About 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 159744679) has the molecular formula C32H31ClF3N7O2 and a molecular weight of 638.09 g/mol. Its IUPAC name is 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID159744679
Molecular FormulaC32H31ClF3N7O2
Molecular Weight638.09 g/mol
Exact Mass637.22
IUPAC Name5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESClc1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1.FC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1
InChIInChI=1S/C16H16ClN3O.C16H15F3N4O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14;17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,8,13-14,16,18H,7,9H2,(H,19,20);1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t13-,14-,16+;11-,12-,14+/m00/s1
InChIKeyNCWXTGOKDAXUDY-UIVALSPTSA-N
XLogP6.32
TPSA105.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.09
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

US9663530, Example 36
CID 118541757
US9663530, Example 56
CID 118550737
US9663530, Example 62
CID 118550798
US9790230, Example 21
CID 129115592
US9790230, Example 80
CID 129115618
US9790230, Example 83
CID 129115620
US9663530, Example 20
CID 118550734
US9663530, Example 7
CID 118550804
US9790230, Example 20
CID 118700378
US9790230, Example 24
CID 129115576
N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 123576008
N-[4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 134447180

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 159744679) is 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is Clc1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)nc1.FC(F)(F)c1nccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is NCWXTGOKDAXUDY-UIVALSPTSA-N. The full InChI is InChI=1S/C16H16ClN3O.C16H15F3N4O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14;17-16(18,19)15-20-6-5-13(23-15)22-10-3-1-9(2-4-10)14-12-7-11(24-14)8-21-12/h1-6,8,13-14,16,18H,7,9H2,(H,19,20);1-6,11-12,14,21H,7-8H2,(H,20,22,23)/t13-,14-,16+;11-,12-,14+/m00/s1.
What are the key properties of 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 638.09 g/mol, XLogP of 6.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 159744679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).