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

C30H46F2N8O3 — CID 171506458

IUPACtert-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
SMILESCOCCn1ncc(C)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)nc(C(F)F)n2)CC1
InChIInChI=1S/C30H46F2N8O3/c1-20-18-33-40(15-16-42-6)26(20)22-7-9-37(10-8-22)24-17-25(35-28(34-24)27(31)32)39-19-23(21(39)2)36-11-13-38(14-12-36)29(41)43-30(3,4)5/h17-18,21-23,27H,7-16,19H2,1-6H3/t21-,23-/m1/s1
InChIKeyKUCFTCGOAKKORC-FYYLOGMGSA-N
MW604.75 g/mol
LogP4.08
Rot. Bonds8

About 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

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 (PubChem CID 171506458) has the molecular formula C30H46F2N8O3 and a molecular weight of 604.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171506458
Molecular FormulaC30H46F2N8O3
Molecular Weight604.75 g/mol
Exact Mass604.37
IUPAC Nametert-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
SMILESCOCCn1ncc(C)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)nc(C(F)F)n2)CC1
InChIInChI=1S/C30H46F2N8O3/c1-20-18-33-40(15-16-42-6)26(20)22-7-9-37(10-8-22)24-17-25(35-28(34-24)27(31)32)39-19-23(21(39)2)36-11-13-38(14-12-36)29(41)43-30(3,4)5/h17-18,21-23,27H,7-16,19H2,1-6H3/t21-,23-/m1/s1
InChIKeyKUCFTCGOAKKORC-FYYLOGMGSA-N
XLogP4.08
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 171506292
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-[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-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833428
tert-butyl 4-[6-(4-methoxypiperidin-1-yl)pyridazin-3-yl]piperidine-1-carboxylate
CID 170182115
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
tert-butyl 4-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 91331966
tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280574

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1ncc(C)c1C1CCN(c2cc(N3C[C@@H](N4CCN(C(=O)OC(C)(C)C)CC4)[C@H]3C)nc(C(F)F)n2)CC1.
What is the InChIKey of 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?
The InChIKey is KUCFTCGOAKKORC-FYYLOGMGSA-N. The full InChI is InChI=1S/C30H46F2N8O3/c1-20-18-33-40(15-16-42-6)26(20)22-7-9-37(10-8-22)24-17-25(35-28(34-24)27(31)32)39-19-23(21(39)2)36-11-13-38(14-12-36)29(41)43-30(3,4)5/h17-18,21-23,27H,7-16,19H2,1-6H3/t21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.75 g/mol, XLogP of 4.08, 8 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-[2-(difluoromethyl)-6-[4-[1-(2-methoxyethyl)-4-methylpyrazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171506458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).