tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate

C33H34FN9O4 — CID 168756628

IUPACtert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESC[C@H](Nc1ccc(-c2cc(OC[C@H]3CN(C(=O)OC(C)(C)C)CCO3)cn3ncc(C#N)c23)cn1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C33H34FN9O4/c1-21(22-6-8-30(37-13-22)42-17-25(34)16-39-42)40-29-7-5-23(14-36-29)28-11-26(19-43-31(28)24(12-35)15-38-43)46-20-27-18-41(9-10-45-27)32(44)47-33(2,3)4/h5-8,11,13-17,19,21,27H,9-10,18,20H2,1-4H3,(H,36,40)/t21-,27+/m0/s1
InChIKeyLEZWKUVBOCPYIN-KDYSTLNUSA-N
MW639.69 g/mol
LogP5.18
Rot. Bonds8

About tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 168756628) has the molecular formula C33H34FN9O4 and a molecular weight of 639.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID168756628
Molecular FormulaC33H34FN9O4
Molecular Weight639.69 g/mol
Exact Mass639.27
IUPAC Nametert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
SMILESC[C@H](Nc1ccc(-c2cc(OC[C@H]3CN(C(=O)OC(C)(C)C)CCO3)cn3ncc(C#N)c23)cn1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C33H34FN9O4/c1-21(22-6-8-30(37-13-22)42-17-25(34)16-39-42)40-29-7-5-23(14-36-29)28-11-26(19-43-31(28)24(12-35)15-38-43)46-20-27-18-41(9-10-45-27)32(44)47-33(2,3)4/h5-8,11,13-17,19,21,27H,9-10,18,20H2,1-4H3,(H,36,40)/t21-,27+/m0/s1
InChIKeyLEZWKUVBOCPYIN-KDYSTLNUSA-N
XLogP5.18
TPSA144.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate (CID 168756628) is tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate is C[C@H](Nc1ccc(-c2cc(OC[C@H]3CN(C(=O)OC(C)(C)C)CCO3)cn3ncc(C#N)c23)cn1)c1ccc(-n2cc(F)cn2)nc1.
What is the InChIKey of tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is LEZWKUVBOCPYIN-KDYSTLNUSA-N. The full InChI is InChI=1S/C33H34FN9O4/c1-21(22-6-8-30(37-13-22)42-17-25(34)16-39-42)40-29-7-5-23(14-36-29)28-11-26(19-43-31(28)24(12-35)15-38-43)46-20-27-18-41(9-10-45-27)32(44)47-33(2,3)4/h5-8,11,13-17,19,21,27H,9-10,18,20H2,1-4H3,(H,36,40)/t21-,27+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 639.69 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 168756628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).