ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H35FN6O4 — CID 142589496

IUPACethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C28H35FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h9-10,12-14,16-17,19,24H,6-8,11,15H2,1-5H3,(H,32,37)/t16-,17?,19?,24?/m1/s1
InChIKeyNOVXEJMEZNSLIS-LASBLMQDSA-N
MW538.62 g/mol
LogP4.48
Rot. Bonds8

About ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589496) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589496
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Nameethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C28H35FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h9-10,12-14,16-17,19,24H,6-8,11,15H2,1-5H3,(H,32,37)/t16-,17?,19?,24?/m1/s1
InChIKeyNOVXEJMEZNSLIS-LASBLMQDSA-N
XLogP4.48
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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US10829492, Example 1
CID 134480271
US10829492, Example 5
CID 134480294
US10829492, Example 35
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N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[6-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589496) is ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NOVXEJMEZNSLIS-LASBLMQDSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-6-38-26(36)21-14-31-35-10-9-23(33-25(21)35)34-15-17-11-19(17)24(34)20-12-18(29)13-30-22(20)8-7-16(2)32-27(37)39-28(3,4)5/h9-10,12-14,16-17,19,24H,6-8,11,15H2,1-5H3,(H,32,37)/t16-,17?,19?,24?/m1/s1.
What are the key properties of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).