[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C29H36F3N5O2 — CID 70953589

IUPAC[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESCOCc1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H36F3N5O2/c1-39-19-20-2-7-26(34-17-20)21-3-5-24(6-4-21)35-25-11-15-37(18-25)28(38)22-9-13-36(14-10-22)27-16-23(8-12-33-27)29(30,31)32/h2-3,7-8,12,16-17,22,24-25,35H,4-6,9-11,13-15,18-19H2,1H3/t24?,25-/m0/s1
InChIKeyGMEXEPXGWVNZMU-BBMPLOMVSA-N
MW543.63 g/mol
LogP4.68
Rot. Bonds7

About [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 70953589) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID70953589
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESCOCc1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1
InChIInChI=1S/C29H36F3N5O2/c1-39-19-20-2-7-26(34-17-20)21-3-5-24(6-4-21)35-25-11-15-37(18-25)28(38)22-9-13-36(14-10-22)27-16-23(8-12-33-27)29(30,31)32/h2-3,7-8,12,16-17,22,24-25,35H,4-6,9-11,13-15,18-19H2,1H3/t24?,25-/m0/s1
InChIKeyGMEXEPXGWVNZMU-BBMPLOMVSA-N
XLogP4.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 70953589) is [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is COCc1ccc(C2=CCC(N[C@H]3CCN(C(=O)C4CCN(c5cc(C(F)(F)F)ccn5)CC4)C3)CC2)nc1.
What is the InChIKey of [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is GMEXEPXGWVNZMU-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-39-19-20-2-7-26(34-17-20)21-3-5-24(6-4-21)35-25-11-15-37(18-25)28(38)22-9-13-36(14-10-22)27-16-23(8-12-33-27)29(30,31)32/h2-3,7-8,12,16-17,22,24-25,35H,4-6,9-11,13-15,18-19H2,1H3/t24?,25-/m0/s1.
What are the key properties of [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 543.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-[5-(methoxymethyl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 70953589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).