3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane

C37H42F6N6O — CID 144627440

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane
SMILESCC.CC1(C)CCc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)c(N(CC3CC3)CC3CC3)nc21
InChIInChI=1S/C35H36F6N6O.C2H6/c1-33(2)9-7-24-13-25(31(44-30(24)33)46(17-21-3-4-21)18-22-5-6-22)20-47(32-42-15-26(16-43-32)29-8-10-48-45-29)19-23-11-27(34(36,37)38)14-28(12-23)35(39,40)41;1-2/h8,10-16,21-22H,3-7,9,17-20H2,1-2H3;1-2H3
InChIKeyHCBRIGOETRKIQO-UHFFFAOYSA-N
MW700.77 g/mol
LogP9.65
Rot. Bonds11

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane (PubChem CID 144627440) has the molecular formula C37H42F6N6O and a molecular weight of 700.77 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane
PubChem CID144627440
Molecular FormulaC37H42F6N6O
Molecular Weight700.77 g/mol
Exact Mass700.33
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane
SMILESCC.CC1(C)CCc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)c(N(CC3CC3)CC3CC3)nc21
InChIInChI=1S/C35H36F6N6O.C2H6/c1-33(2)9-7-24-13-25(31(44-30(24)33)46(17-21-3-4-21)18-22-5-6-22)20-47(32-42-15-26(16-43-32)29-8-10-48-45-29)19-23-11-27(34(36,37)38)14-28(12-23)35(39,40)41;1-2/h8,10-16,21-22H,3-7,9,17-20H2,1-2H3;1-2H3
InChIKeyHCBRIGOETRKIQO-UHFFFAOYSA-N
XLogP9.65
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane (CID 144627440) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane is CC.CC1(C)CCc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)c(N(CC3CC3)CC3CC3)nc21.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane?
The InChIKey is HCBRIGOETRKIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N6O.C2H6/c1-33(2)9-7-24-13-25(31(44-30(24)33)46(17-21-3-4-21)18-22-5-6-22)20-47(32-42-15-26(16-43-32)29-8-10-48-45-29)19-23-11-27(34(36,37)38)14-28(12-23)35(39,40)41;1-2/h8,10-16,21-22H,3-7,9,17-20H2,1-2H3;1-2H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane has a molecular weight of 700.77 g/mol, XLogP of 9.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine;ethane is sourced from PubChem (CID 144627440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).