tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate

C37H42F2N8O2 — CID 171849792

IUPACtert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(F)cc2-c2cnccn2)C(CC2C[C@@H]2c2cnc(-c3cc(F)cnc3C3CCNCC3)cn2)C1
InChIInChI=1S/C37H42F2N8O2/c1-37(2,3)49-36(48)47-11-6-27(35-30(15-26(39)17-46-35)31-18-41-9-10-42-31)24(21-47)12-23-13-28(23)32-19-44-33(20-43-32)29-14-25(38)16-45-34(29)22-4-7-40-8-5-22/h9-10,14-20,22-24,27-28,40H,4-8,11-13,21H2,1-3H3/t23?,24?,27?,28-/m0/s1
InChIKeyVUGDJUBZTGWUFH-AAUNCJTESA-N
MW668.79 g/mol
LogP6.67
Rot. Bonds7

About tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate

tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 171849792) has the molecular formula C37H42F2N8O2 and a molecular weight of 668.79 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
PubChem CID171849792
Molecular FormulaC37H42F2N8O2
Molecular Weight668.79 g/mol
Exact Mass668.34
IUPAC Nametert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(F)cc2-c2cnccn2)C(CC2C[C@@H]2c2cnc(-c3cc(F)cnc3C3CCNCC3)cn2)C1
InChIInChI=1S/C37H42F2N8O2/c1-37(2,3)49-36(48)47-11-6-27(35-30(15-26(39)17-46-35)31-18-41-9-10-42-31)24(21-47)12-23-13-28(23)32-19-44-33(20-43-32)29-14-25(38)16-45-34(29)22-4-7-40-8-5-22/h9-10,14-20,22-24,27-28,40H,4-8,11-13,21H2,1-3H3/t23?,24?,27?,28-/m0/s1
InChIKeyVUGDJUBZTGWUFH-AAUNCJTESA-N
XLogP6.67
TPSA118.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
4-((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272166
Tert-butyl 1-(6-fluoro-3,4-di(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67595333
Tert-butyl 1-(6-fluoro-4-(3-methylpyridin-2-yl)-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67599683
tert-butyl 3-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-ylamino)piperidine-1-carboxylate
CID 67959652
tert-butyl 1-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-yl)piperidin-4-ylcarbamate
CID 67960079
tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
CID 123139627
tert-butyl N-[(3S,5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100656
tert-butyl N-[(3S,5R)-1-[3-[[6-[4-(2-cyanopropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100657
tert-butyl N-[(3S,5R)-1-[3-[(6-cyclohexyl-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100661
tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100662
tert-butyl N-[(3S,5R)-1-[3-[[6-(2,6-difluoro-4-morpholin-4-ylphenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate (CID 171849792) is tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(F)cc2-c2cnccn2)C(CC2C[C@@H]2c2cnc(-c3cc(F)cnc3C3CCNCC3)cn2)C1.
What is the InChIKey of tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is VUGDJUBZTGWUFH-AAUNCJTESA-N. The full InChI is InChI=1S/C37H42F2N8O2/c1-37(2,3)49-36(48)47-11-6-27(35-30(15-26(39)17-46-35)31-18-41-9-10-42-31)24(21-47)12-23-13-28(23)32-19-44-33(20-43-32)29-14-25(38)16-45-34(29)22-4-7-40-8-5-22/h9-10,14-20,22-24,27-28,40H,4-8,11-13,21H2,1-3H3/t23?,24?,27?,28-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 668.79 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 171849792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).