[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C39H50FN7O6 — CID 171798555

IUPAC[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(Nc4ccnc5c(C(C)C)c(O[C@@H]6CCC(C)(C)N(C(=O)OCc7ccccc7)C6)nn45)(C3)C2)C1
InChIInChI=1S/C39H50FN7O6/c1-25(2)32-33-41-17-13-31(42-39-16-11-28(19-39)20-45(24-39)36(49)53-30-14-18-44(21-30)35(48)26(3)40)47(33)43-34(32)52-29-12-15-38(4,5)46(22-29)37(50)51-23-27-9-7-6-8-10-27/h6-10,13,17,25,28-30,42H,3,11-12,14-16,18-24H2,1-2,4-5H3/t28?,29-,30?,39?/m1/s1
InChIKeyZZNQWNHTOQDEFR-BDKQFQCNSA-N
MW731.87 g/mol
LogP6.30
Rot. Bonds9

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798555) has the molecular formula C39H50FN7O6 and a molecular weight of 731.87 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171798555
Molecular FormulaC39H50FN7O6
Molecular Weight731.87 g/mol
Exact Mass731.38
IUPAC Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(Nc4ccnc5c(C(C)C)c(O[C@@H]6CCC(C)(C)N(C(=O)OCc7ccccc7)C6)nn45)(C3)C2)C1
InChIInChI=1S/C39H50FN7O6/c1-25(2)32-33-41-17-13-31(42-39-16-11-28(19-39)20-45(24-39)36(49)53-30-14-18-44(21-30)35(48)26(3)40)47(33)43-34(32)52-29-12-15-38(4,5)46(22-29)37(50)51-23-27-9-7-6-8-10-27/h6-10,13,17,25,28-30,42H,3,11-12,14-16,18-24H2,1-2,4-5H3/t28?,29-,30?,39?/m1/s1
InChIKeyZZNQWNHTOQDEFR-BDKQFQCNSA-N
XLogP6.30
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.87
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-(2-cyclohexyloxy-3-pyridinyl)-6-fluoropyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 176257594
[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-(2-cyclopentyloxy-3-pyridinyl)-6-fluoropyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 176257643
(15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139552553
(5S,7R,15S)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139552645
(5S,7R,15R)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553803
8-(4,6-difluoropyrimidin-2-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 171600191
8-(2-fluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 171600256
8-(2,6-difluoropyrimidin-4-yl)-3-[2-[8-methyl-6-[(2R)-2-phenylpropoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 171600257
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798190
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798221
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798316
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798318

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798555) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CC3CCC(Nc4ccnc5c(C(C)C)c(O[C@@H]6CCC(C)(C)N(C(=O)OCc7ccccc7)C6)nn45)(C3)C2)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ZZNQWNHTOQDEFR-BDKQFQCNSA-N. The full InChI is InChI=1S/C39H50FN7O6/c1-25(2)32-33-41-17-13-31(42-39-16-11-28(19-39)20-45(24-39)36(49)53-30-14-18-44(21-30)35(48)26(3)40)47(33)43-34(32)52-29-12-15-38(4,5)46(22-29)37(50)51-23-27-9-7-6-8-10-27/h6-10,13,17,25,28-30,42H,3,11-12,14-16,18-24H2,1-2,4-5H3/t28?,29-,30?,39?/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 731.87 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethyl-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).