tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C28H33F2N7O5 — CID 146560279

IUPACtert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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/C3CC[C@H](O)C3)cnn12
InChIInChI=1S/C28H33F2N7O5/c1-27(2,3)42-26(41)35(4)22-11-21(33-20-6-5-9-36(25(20)40)17-12-28(29,30)13-17)34-23-19(15-32-37(22)23)24(39)31-14-16-7-8-18(38)10-16/h5-6,9,11,14-18,38H,7-8,10,12-13H2,1-4H3,(H,33,34)/b31-14+/t16?,18-/m0/s1
InChIKeyBOIYWNSOWNGCOC-RAQHORILSA-N
MW585.61 g/mol
LogP4.35
Rot. Bonds6

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

tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146560279) has the molecular formula C28H33F2N7O5 and a molecular weight of 585.61 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146560279
Molecular FormulaC28H33F2N7O5
Molecular Weight585.61 g/mol
Exact Mass585.25
IUPAC Nametert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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/C3CC[C@H](O)C3)cnn12
InChIInChI=1S/C28H33F2N7O5/c1-27(2,3)42-26(41)35(4)22-11-21(33-20-6-5-9-36(25(20)40)17-12-28(29,30)13-17)34-23-19(15-32-37(22)23)24(39)31-14-16-7-8-18(38)10-16/h5-6,9,11,14-18,38H,7-8,10,12-13H2,1-4H3,(H,33,34)/b31-14+/t16?,18-/m0/s1
InChIKeyBOIYWNSOWNGCOC-RAQHORILSA-N
XLogP4.35
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146560279) is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]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/C3CC[C@H](O)C3)cnn12.
What is the InChIKey of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is BOIYWNSOWNGCOC-RAQHORILSA-N. The full InChI is InChI=1S/C28H33F2N7O5/c1-27(2,3)42-26(41)35(4)22-11-21(33-20-6-5-9-36(25(20)40)17-12-28(29,30)13-17)34-23-19(15-32-37(22)23)24(39)31-14-16-7-8-18(38)10-16/h5-6,9,11,14-18,38H,7-8,10,12-13H2,1-4H3,(H,33,34)/b31-14+/t16?,18-/m0/s1.
What are the key properties of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 585.61 g/mol, XLogP of 4.35, 6 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-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146560279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).