3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine

C26H29F6N3 — CID 89410893

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
SMILESFC(F)(F)c1cc(CNCc2cc3c(nc2N(CC2CC2)CC2CC2)CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3/c27-25(28,29)21-8-18(9-22(11-21)26(30,31)32)12-33-13-20-10-19-2-1-3-23(19)34-24(20)35(14-16-4-5-16)15-17-6-7-17/h8-11,16-17,33H,1-7,12-15H2
InChIKeySGBNTEPGIHCROI-UHFFFAOYSA-N
MW497.53 g/mol
LogP6.52
Rot. Bonds9

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine (PubChem CID 89410893) has the molecular formula C26H29F6N3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
PubChem CID89410893
Molecular FormulaC26H29F6N3
Molecular Weight497.53 g/mol
Exact Mass497.23
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
SMILESFC(F)(F)c1cc(CNCc2cc3c(nc2N(CC2CC2)CC2CC2)CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3/c27-25(28,29)21-8-18(9-22(11-21)26(30,31)32)12-33-13-20-10-19-2-1-3-23(19)34-24(20)35(14-16-4-5-16)15-17-6-7-17/h8-11,16-17,33H,1-7,12-15H2
InChIKeySGBNTEPGIHCROI-UHFFFAOYSA-N
XLogP6.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine (CID 89410893) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine is FC(F)(F)c1cc(CNCc2cc3c(nc2N(CC2CC2)CC2CC2)CCC3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine?
The InChIKey is SGBNTEPGIHCROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3/c27-25(28,29)21-8-18(9-22(11-21)26(30,31)32)12-33-13-20-10-19-2-1-3-23(19)34-24(20)35(14-16-4-5-16)15-17-6-7-17/h8-11,16-17,33H,1-7,12-15H2.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine has a molecular weight of 497.53 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine is sourced from PubChem (CID 89410893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).