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

C28H31FN8O5 — CID 137449301

IUPACtert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12
InChIInChI=1S/C28H31FN8O5/c1-28(2,3)42-27(40)35(4)22-14-21(32-19-9-7-13-36(26(19)39)24-17(29)8-6-12-30-24)34-23-16(15-31-37(22)23)25(38)33-18-10-11-20(18)41-5/h6-9,12-15,18,20H,10-11H2,1-5H3,(H,32,34)(H,33,38)/t18?,20-/m1/s1
InChIKeyJUIMUBCIPORJNF-ROPPNANJSA-N
MW578.61 g/mol
LogP3.44
Rot. Bonds7

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

tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137449301) has the molecular formula C28H31FN8O5 and a molecular weight of 578.61 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137449301
Molecular FormulaC28H31FN8O5
Molecular Weight578.61 g/mol
Exact Mass578.24
IUPAC Nametert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12
InChIInChI=1S/C28H31FN8O5/c1-28(2,3)42-27(40)35(4)22-14-21(32-19-9-7-13-36(26(19)39)24-17(29)8-6-12-30-24)34-23-16(15-31-37(22)23)25(38)33-18-10-11-20(18)41-5/h6-9,12-15,18,20H,10-11H2,1-5H3,(H,32,34)(H,33,38)/t18?,20-/m1/s1
InChIKeyJUIMUBCIPORJNF-ROPPNANJSA-N
XLogP3.44
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137449301) is tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12.
What is the InChIKey of tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is JUIMUBCIPORJNF-ROPPNANJSA-N. The full InChI is InChI=1S/C28H31FN8O5/c1-28(2,3)42-27(40)35(4)22-14-21(32-19-9-7-13-36(26(19)39)24-17(29)8-6-12-30-24)34-23-16(15-31-37(22)23)25(38)33-18-10-11-20(18)41-5/h6-9,12-15,18,20H,10-11H2,1-5H3,(H,32,34)(H,33,38)/t18?,20-/m1/s1.
What are the key properties of tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 578.61 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137449301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).