5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C69H84F9N15O6 — CID 160884873

IUPAC5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F
InChIInChI=1S/3C23H28F3N5O2/c3*24-23(25,26)33-20-7-14(11-28-22(20)27)18-10-19(31(29-18)12-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-32-6-4-30/h3*7,10-11,13,15-17,21H,1-6,8-9,12H2,(H2,27,28)/t3*15?,16-,17+,21?
InChIKeySNMVIFZVXSZIHU-CWSBGRATSA-N
MW1390.51 g/mol
LogP10.98
Rot. Bonds18

About 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 160884873) has the molecular formula C69H84F9N15O6 and a molecular weight of 1390.51 g/mol. Its IUPAC name is 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID160884873
Molecular FormulaC69H84F9N15O6
Molecular Weight1390.51 g/mol
Exact Mass1389.66
IUPAC Name5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F
InChIInChI=1S/3C23H28F3N5O2/c3*24-23(25,26)33-20-7-14(11-28-22(20)27)18-10-19(31(29-18)12-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-32-6-4-30/h3*7,10-11,13,15-17,21H,1-6,8-9,12H2,(H2,27,28)/t3*15?,16-,17+,21?
InChIKeySNMVIFZVXSZIHU-CWSBGRATSA-N
XLogP10.98
TPSA235.29 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.51
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 160884873) is 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.Nc1ncc(-c2cc(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)n(CC3CC3)n2)cc1OC(F)(F)F.
What is the InChIKey of 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is SNMVIFZVXSZIHU-CWSBGRATSA-N. The full InChI is InChI=1S/3C23H28F3N5O2/c3*24-23(25,26)33-20-7-14(11-28-22(20)27)18-10-19(31(29-18)12-13-1-2-13)21-16-8-15(9-17(16)21)30-3-5-32-6-4-30/h3*7,10-11,13,15-17,21H,1-6,8-9,12H2,(H2,27,28)/t3*15?,16-,17+,21?.
What are the key properties of 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 1390.51 g/mol, XLogP of 10.98, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropylmethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 160884873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).