tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate

C35H39ClN8O5 — CID 134436306

IUPACtert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESCC1(NC(=O)c2ncccc2Cl)CCN(c2ccc(-c3cc(OC[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C35H39ClN8O5/c1-34(2,3)49-33(46)43-14-15-47-26(20-43)22-48-25-16-27(31-24(17-37)19-40-44(31)21-25)23-7-8-29(39-18-23)42-12-9-35(4,10-13-42)41-32(45)30-28(36)6-5-11-38-30/h5-8,11,16,18-19,21,26H,9-10,12-15,20,22H2,1-4H3,(H,41,45)/t26-/m0/s1
InChIKeyLOOPDUMMZYEARO-SANMLTNESA-N
MW687.20 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 134436306) has the molecular formula C35H39ClN8O5 and a molecular weight of 687.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID134436306
Molecular FormulaC35H39ClN8O5
Molecular Weight687.20 g/mol
Exact Mass686.27
IUPAC Nametert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESCC1(NC(=O)c2ncccc2Cl)CCN(c2ccc(-c3cc(OC[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C35H39ClN8O5/c1-34(2,3)49-33(46)43-14-15-47-26(20-43)22-48-25-16-27(31-24(17-37)19-40-44(31)21-25)23-7-8-29(39-18-23)42-12-9-35(4,10-13-42)41-32(45)30-28(36)6-5-11-38-30/h5-8,11,16,18-19,21,26H,9-10,12-15,20,22H2,1-4H3,(H,41,45)/t26-/m0/s1
InChIKeyLOOPDUMMZYEARO-SANMLTNESA-N
XLogP5.12
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate (CID 134436306) is tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate is CC1(NC(=O)c2ncccc2Cl)CCN(c2ccc(-c3cc(OC[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is LOOPDUMMZYEARO-SANMLTNESA-N. The full InChI is InChI=1S/C35H39ClN8O5/c1-34(2,3)49-33(46)43-14-15-47-26(20-43)22-48-25-16-27(31-24(17-37)19-40-44(31)21-25)23-7-8-29(39-18-23)42-12-9-35(4,10-13-42)41-32(45)30-28(36)6-5-11-38-30/h5-8,11,16,18-19,21,26H,9-10,12-15,20,22H2,1-4H3,(H,41,45)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 687.20 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 134436306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).