tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C52H52F4N16O8 — CID 159352801

IUPACtert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/2C26H26F2N8O4/c2*1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h2*5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t2*15-,17+/m00/s1
InChIKeyLHNTYJJOLOYZEW-UKQKDSIYSA-N
MW1105.08 g/mol
LogP6.74
Rot. Bonds12

About tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 159352801) has the molecular formula C52H52F4N16O8 and a molecular weight of 1105.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID159352801
Molecular FormulaC52H52F4N16O8
Molecular Weight1105.08 g/mol
Exact Mass1104.41
IUPAC Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/2C26H26F2N8O4/c2*1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h2*5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t2*15-,17+/m00/s1
InChIKeyLHNTYJJOLOYZEW-UKQKDSIYSA-N
XLogP6.74
TPSA271.50 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.08
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449296
5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449971
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457559
N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoropyridin-2-yl)-2-oxopyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560738
5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139373613
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449202
7-amino-N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449293
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449326
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[2-oxo-1-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449331
5-[[1-(5-Fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449542
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-([1,2,4]triazolo[4,3-a]pyridin-8-ylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449551
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(5-methyl-3-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 159352801) is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is LHNTYJJOLOYZEW-UKQKDSIYSA-N. The full InChI is InChI=1S/2C26H26F2N8O4/c2*1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h2*5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t2*15-,17+/m00/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 1105.08 g/mol, XLogP of 6.74, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 159352801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).