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

C32H35F3N6O — CID 70953422

IUPAC[(3S)-3-[[4-(5-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ccncc4)cn3)CC2)C1
InChIInChI=1S/C32H35F3N6O/c33-32(34,35)26-9-15-37-30(19-26)40-16-10-24(11-17-40)31(42)41-18-12-28(21-41)39-27-4-1-23(2-5-27)29-6-3-25(20-38-29)22-7-13-36-14-8-22/h1,3,6-9,13-15,19-20,24,27-28,39H,2,4-5,10-12,16-18,21H2/t27?,28-/m0/s1
InChIKeyUBVHOTYCXFJHBR-CPRJBALCSA-N
MW576.67 g/mol
LogP5.60
Rot. Bonds6

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

[(3S)-3-[[4-(5-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 70953422) has the molecular formula C32H35F3N6O and a molecular weight of 576.67 g/mol. Its IUPAC name is [(3S)-3-[[4-(5-pyridin-4-yl-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-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID70953422
Molecular FormulaC32H35F3N6O
Molecular Weight576.67 g/mol
Exact Mass576.28
IUPAC Name[(3S)-3-[[4-(5-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ccncc4)cn3)CC2)C1
InChIInChI=1S/C32H35F3N6O/c33-32(34,35)26-9-15-37-30(19-26)40-16-10-24(11-17-40)31(42)41-18-12-28(21-41)39-27-4-1-23(2-5-27)29-6-3-25(20-38-29)22-7-13-36-14-8-22/h1,3,6-9,13-15,19-20,24,27-28,39H,2,4-5,10-12,16-18,21H2/t27?,28-/m0/s1
InChIKeyUBVHOTYCXFJHBR-CPRJBALCSA-N
XLogP5.60
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[[4-(5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 70953422) is [(3S)-3-[[4-(5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ccncc4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-(5-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is UBVHOTYCXFJHBR-CPRJBALCSA-N. The full InChI is InChI=1S/C32H35F3N6O/c33-32(34,35)26-9-15-37-30(19-26)40-16-10-24(11-17-40)31(42)41-18-12-28(21-41)39-27-4-1-23(2-5-27)29-6-3-25(20-38-29)22-7-13-36-14-8-22/h1,3,6-9,13-15,19-20,24,27-28,39H,2,4-5,10-12,16-18,21H2/t27?,28-/m0/s1.
What are the key properties of [(3S)-3-[[4-(5-pyridin-4-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(3S)-3-[[4-(5-pyridin-4-yl-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 576.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(5-pyridin-4-yl-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 70953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).