tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C35H38ClFN8O4 — CID 134436361

IUPACtert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C35H38ClFN8O4/c1-22-7-6-8-26(36)29(22)31(46)42-34(5)9-11-43(12-10-34)28-17-39-27(16-40-28)25-13-24(18-45-30(25)23(14-38)15-41-45)48-21-35(37)19-44(20-35)32(47)49-33(2,3)4/h6-8,13,15-18H,9-12,19-21H2,1-5H3,(H,42,46)
InChIKeyGDHLCJMUYGQRJU-UHFFFAOYSA-N
MW689.19 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 134436361) has the molecular formula C35H38ClFN8O4 and a molecular weight of 689.19 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID134436361
Molecular FormulaC35H38ClFN8O4
Molecular Weight689.19 g/mol
Exact Mass688.27
IUPAC Nametert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C35H38ClFN8O4/c1-22-7-6-8-26(36)29(22)31(46)42-34(5)9-11-43(12-10-34)28-17-39-27(16-40-28)25-13-24(18-45-30(25)23(14-38)15-41-45)48-21-35(37)19-44(20-35)32(47)49-33(2,3)4/h6-8,13,15-18H,9-12,19-21H2,1-5H3,(H,42,46)
InChIKeyGDHLCJMUYGQRJU-UHFFFAOYSA-N
XLogP5.75
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.19
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

2-chloro-N-[1-[5-[3-cyano-6-[2-(4-ethylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 134436614
(2R)-2-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylic acid
CID 134497110
4-[5-[4-[2-(2-chloro-6-methylphenyl)-2-oxoethyl]-4-methylpiperidin-1-yl]pyrazin-2-yl]-6-[(1-ethyl-3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 148771378
tert-butyl 3-[[3-cyano-4-[6-[4-[(3-fluoro-2-methylbenzoyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 156654435
2-chloro-N-[1-[5-[3-cyano-6-[(4-ethylmorpholin-2-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 134435597
2-chloro-N-[1-[5-[3-cyano-6-[[(2S)-4-ethylmorpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 134436140
2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)
CID 134496787
3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylpyridine-2-carboxamide
CID 134436378
2-chloro-3-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 153410317
2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
CID 170450988
tert-butyl N-[1-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclopropyl]carbamate
CID 155301261
N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-2,6-difluorobenzamide
CID 134436097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 134436361) is tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is Cc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is GDHLCJMUYGQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN8O4/c1-22-7-6-8-26(36)29(22)31(46)42-34(5)9-11-43(12-10-34)28-17-39-27(16-40-28)25-13-24(18-45-30(25)23(14-38)15-41-45)48-21-35(37)19-44(20-35)32(47)49-33(2,3)4/h6-8,13,15-18H,9-12,19-21H2,1-5H3,(H,42,46).
What are the key properties of tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 689.19 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-[4-[(2-chloro-6-methylbenzoyl)amino]-4-methylpiperidin-1-yl]pyrazin-2-yl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 134436361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).