tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C30H41FN8O5 — CID 137457527

IUPACtert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOC1CC[C@H]1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(CCF)CC4)c3=O)nc12
InChIInChI=1S/C30H41FN8O5/c1-30(2,3)44-29(42)36(4)25-17-24(35-26-20(18-32-39(25)26)27(40)34-21-8-9-23(21)43-5)33-22-7-6-13-38(28(22)41)19-10-14-37(15-11-19)16-12-31/h6-7,13,17-19,21,23H,8-12,14-16H2,1-5H3,(H,33,35)(H,34,40)/t21-,23?/m1/s1
InChIKeySCWCXXRBLJPMSN-FKHAVUOCSA-N
MW612.71 g/mol
LogP3.52
Rot. Bonds9

About tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457527) has the molecular formula C30H41FN8O5 and a molecular weight of 612.71 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457527
Molecular FormulaC30H41FN8O5
Molecular Weight612.71 g/mol
Exact Mass612.32
IUPAC Nametert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOC1CC[C@H]1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(CCF)CC4)c3=O)nc12
InChIInChI=1S/C30H41FN8O5/c1-30(2,3)44-29(42)36(4)25-17-24(35-26-20(18-32-39(25)26)27(40)34-21-8-9-23(21)43-5)33-22-7-6-13-38(28(22)41)19-10-14-37(15-11-19)16-12-31/h6-7,13,17-19,21,23H,8-12,14-16H2,1-5H3,(H,33,35)(H,34,40)/t21-,23?/m1/s1
InChIKeySCWCXXRBLJPMSN-FKHAVUOCSA-N
XLogP3.52
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457527) is tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COC1CC[C@H]1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(CCF)CC4)c3=O)nc12.
What is the InChIKey of tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is SCWCXXRBLJPMSN-FKHAVUOCSA-N. The full InChI is InChI=1S/C30H41FN8O5/c1-30(2,3)44-29(42)36(4)25-17-24(35-26-20(18-32-39(25)26)27(40)34-21-8-9-23(21)43-5)33-22-7-6-13-38(28(22)41)19-10-14-37(15-11-19)16-12-31/h6-7,13,17-19,21,23H,8-12,14-16H2,1-5H3,(H,33,35)(H,34,40)/t21-,23?/m1/s1.
What are the key properties of tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 612.71 g/mol, XLogP of 3.52, 9 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-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).