tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate

C32H44F2N8O3 — CID 171506080

IUPACtert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
SMILESCc1cnn(C2COC2)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)c(C#N)c(C(F)F)n2)CC1
InChIInChI=1S/C32H44F2N8O3/c1-20-16-36-42(23-18-44-19-23)29(20)22-6-8-39(9-7-22)27-14-25(24(15-35)28(37-27)30(33)34)41-17-26(21(41)2)38-10-12-40(13-11-38)31(43)45-32(3,4)5/h14,16,21-23,26,30H,6-13,17-19H2,1-5H3/t21-,26-/m1/s1
InChIKeyXCEWHBSEIXJVRY-QFQXNSOFSA-N
MW626.75 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate (PubChem CID 171506080) has the molecular formula C32H44F2N8O3 and a molecular weight of 626.75 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
PubChem CID171506080
Molecular FormulaC32H44F2N8O3
Molecular Weight626.75 g/mol
Exact Mass626.35
IUPAC Nametert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
SMILESCc1cnn(C2COC2)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)c(C#N)c(C(F)F)n2)CC1
InChIInChI=1S/C32H44F2N8O3/c1-20-16-36-42(23-18-44-19-23)29(20)22-6-8-39(9-7-22)27-14-25(24(15-35)28(37-27)30(33)34)41-17-26(21(41)2)38-10-12-40(13-11-38)31(43)45-32(3,4)5/h14,16,21-23,26,30H,6-13,17-19H2,1-5H3/t21-,26-/m1/s1
InChIKeyXCEWHBSEIXJVRY-QFQXNSOFSA-N
XLogP4.48
TPSA102.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506055
tert-butyl 4-[(2R,3R)-1-[2-(difluoromethyl)-6-[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazine-1-carboxylate
CID 171506458
tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506188
tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494789
tert-butyl 4-(1-cyclopropyl-4-formylpyrazol-5-yl)piperidine-1-carboxylate
CID 21097373
tert-butyl 4-(1-cyclopropyl-4-methylpyrazol-5-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 171506360
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
CID 167687876
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl (3R)-4-[5-(difluoromethyl)-1,2-oxazol-3-yl]-3-methylpiperazine-1-carboxylate
CID 52951138
tert-butyl (7R)-3,7-dimethylspiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,4'-piperidine]-1'-carboxylate
CID 172575359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate (CID 171506080) is tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate is Cc1cnn(C2COC2)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)c(C#N)c(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is XCEWHBSEIXJVRY-QFQXNSOFSA-N. The full InChI is InChI=1S/C32H44F2N8O3/c1-20-16-36-42(23-18-44-19-23)29(20)22-6-8-39(9-7-22)27-14-25(24(15-35)28(37-27)30(33)34)41-17-26(21(41)2)38-10-12-40(13-11-38)31(43)45-32(3,4)5/h14,16,21-23,26,30H,6-13,17-19H2,1-5H3/t21-,26-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 626.75 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3R)-1-[3-cyano-2-(difluoromethyl)-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-4-pyridinyl]-2-methylazetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171506080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).