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

C26H32FN7O5 — CID 146569590

IUPACtert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-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([C@H]4C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C26H32FN7O5/c1-26(2,3)39-25(37)32(4)21-12-20(29-17-7-6-10-33(24(17)36)18-11-15(18)27)31-22-14(13-28-34(21)22)23(35)30-16-8-9-19(16)38-5/h6-7,10,12-13,15-16,18-19H,8-9,11H2,1-5H3,(H,29,31)(H,30,35)/t15-,16?,18-,19-/m0/s1
InChIKeyNWXRVNVUMZVICT-SMNZTNOXSA-N
MW541.58 g/mol
LogP3.20
Rot. Bonds7

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

tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146569590) has the molecular formula C26H32FN7O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146569590
Molecular FormulaC26H32FN7O5
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Nametert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-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([C@H]4C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C26H32FN7O5/c1-26(2,3)39-25(37)32(4)21-12-20(29-17-7-6-10-33(24(17)36)18-11-15(18)27)31-22-14(13-28-34(21)22)23(35)30-16-8-9-19(16)38-5/h6-7,10,12-13,15-16,18-19H,8-9,11H2,1-5H3,(H,29,31)(H,30,35)/t15-,16?,18-,19-/m0/s1
InChIKeyNWXRVNVUMZVICT-SMNZTNOXSA-N
XLogP3.20
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-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-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146569590) is tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-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([C@H]4C[C@@H]4F)c3=O)nc12.
What is the InChIKey of tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is NWXRVNVUMZVICT-SMNZTNOXSA-N. The full InChI is InChI=1S/C26H32FN7O5/c1-26(2,3)39-25(37)32(4)21-12-20(29-17-7-6-10-33(24(17)36)18-11-15(18)27)31-22-14(13-28-34(21)22)23(35)30-16-8-9-19(16)38-5/h6-7,10,12-13,15-16,18-19H,8-9,11H2,1-5H3,(H,29,31)(H,30,35)/t15-,16?,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 541.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146569590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).