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

C30H33F3N6O2 — CID 70953420

IUPAC[(3S)-3-[[4-[5-(1,3-oxazol-2-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(-c4ncco4)cn3)CC2)C1
InChIInChI=1S/C30H33F3N6O2/c31-30(32,33)23-7-11-34-27(17-23)38-13-8-21(9-14-38)29(40)39-15-10-25(19-39)37-24-4-1-20(2-5-24)26-6-3-22(18-36-26)28-35-12-16-41-28/h1,3,6-7,11-12,16-18,21,24-25,37H,2,4-5,8-10,13-15,19H2/t24?,25-/m0/s1
InChIKeyZUCVTWNBDGAPDJ-BBMPLOMVSA-N
MW566.63 g/mol
LogP5.19
Rot. Bonds6

About [(3S)-3-[[4-[5-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 70953420) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is [(3S)-3-[[4-[5-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID70953420
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC Name[(3S)-3-[[4-[5-(1,3-oxazol-2-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(-c4ncco4)cn3)CC2)C1
InChIInChI=1S/C30H33F3N6O2/c31-30(32,33)23-7-11-34-27(17-23)38-13-8-21(9-14-38)29(40)39-15-10-25(19-39)37-24-4-1-20(2-5-24)26-6-3-22(18-36-26)28-35-12-16-41-28/h1,3,6-7,11-12,16-18,21,24-25,37H,2,4-5,8-10,13-15,19H2/t24?,25-/m0/s1
InChIKeyZUCVTWNBDGAPDJ-BBMPLOMVSA-N
XLogP5.19
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[4-[5-(1,3-oxazol-2-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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Related Compounds

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n-[6-(2-Furyl)-5-pyridin-4-ylpyrazin-2-yl]-2-methylpropanamide
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CID 53318744
7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 146592241
[(2S,3R)-3-[(5-chloropyrazin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
CID 86270733
[6-methyl-3-(1,3-oxazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271019
6-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89734008
[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
CID 90404696
[5-methyl-3-(1,3-oxazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90404832
[(2S,3R)-3-[(5-chloro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
CID 90405052

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-[5-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 70953420) is [(3S)-3-[[4-[5-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-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(-c4ncco4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is ZUCVTWNBDGAPDJ-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c31-30(32,33)23-7-11-34-27(17-23)38-13-8-21(9-14-38)29(40)39-15-10-25(19-39)37-24-4-1-20(2-5-24)26-6-3-22(18-36-26)28-35-12-16-41-28/h1,3,6-7,11-12,16-18,21,24-25,37H,2,4-5,8-10,13-15,19H2/t24?,25-/m0/s1.
What are the key properties of [(3S)-3-[[4-[5-(1,3-oxazol-2-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-(1,3-oxazol-2-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 566.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-[5-(1,3-oxazol-2-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 70953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).