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

C29H37F2N7O5 — CID 146571264

IUPACtert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@](C)(CO)C3)cnn12
InChIInChI=1S/C29H37F2N7O5/c1-27(2,3)43-26(42)36(5)22-11-21(34-20-7-6-10-37(25(20)41)18-13-29(30,31)14-18)35-23-19(15-32-38(22)23)24(40)33-17-8-9-28(4,12-17)16-39/h6-7,10-11,15,17-18,39H,8-9,12-14,16H2,1-5H3,(H,33,40)(H,34,35)/t17-,28-/m1/s1
InChIKeyVGBJYAUIKRLATN-JYRCXFKTSA-N
MW601.66 g/mol
LogP4.26
Rot. Bonds7

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

tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146571264) has the molecular formula C29H37F2N7O5 and a molecular weight of 601.66 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146571264
Molecular FormulaC29H37F2N7O5
Molecular Weight601.66 g/mol
Exact Mass601.28
IUPAC Nametert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@](C)(CO)C3)cnn12
InChIInChI=1S/C29H37F2N7O5/c1-27(2,3)43-26(42)36(5)22-11-21(34-20-7-6-10-37(25(20)41)18-13-29(30,31)14-18)35-23-19(15-32-38(22)23)24(40)33-17-8-9-28(4,12-17)16-39/h6-7,10-11,15,17-18,39H,8-9,12-14,16H2,1-5H3,(H,33,40)(H,34,35)/t17-,28-/m1/s1
InChIKeyVGBJYAUIKRLATN-JYRCXFKTSA-N
XLogP4.26
TPSA143.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]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-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146571264) is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@](C)(CO)C3)cnn12.
What is the InChIKey of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is VGBJYAUIKRLATN-JYRCXFKTSA-N. The full InChI is InChI=1S/C29H37F2N7O5/c1-27(2,3)43-26(42)36(5)22-11-21(34-20-7-6-10-37(25(20)41)18-13-29(30,31)14-18)35-23-19(15-32-38(22)23)24(40)33-17-8-9-28(4,12-17)16-39/h6-7,10-11,15,17-18,39H,8-9,12-14,16H2,1-5H3,(H,33,40)(H,34,35)/t17-,28-/m1/s1.
What are the key properties of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 601.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146571264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).