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

C30H39F2N7O6 — CID 146571296

IUPACtert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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)NC3C(CCO)CC[C@]3(C)O)cnn12
InChIInChI=1S/C30H39F2N7O6/c1-28(2,3)45-27(43)37(5)22-13-21(34-20-7-6-11-38(26(20)42)18-14-30(31,32)15-18)35-24-19(16-33-39(22)24)25(41)36-23-17(9-12-40)8-10-29(23,4)44/h6-7,11,13,16-18,23,40,44H,8-10,12,14-15H2,1-5H3,(H,34,35)(H,36,41)/t17?,23?,29-/m0/s1
InChIKeyMHMYUKNKESEGNY-OHHHJHMUSA-N
MW631.68 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146571296) has the molecular formula C30H39F2N7O6 and a molecular weight of 631.68 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146571296
Molecular FormulaC30H39F2N7O6
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC Nametert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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)NC3C(CCO)CC[C@]3(C)O)cnn12
InChIInChI=1S/C30H39F2N7O6/c1-28(2,3)45-27(43)37(5)22-13-21(34-20-7-6-11-38(26(20)42)18-14-30(31,32)15-18)35-24-19(16-33-39(22)24)25(41)36-23-17(9-12-40)8-10-29(23,4)44/h6-7,11,13,16-18,23,40,44H,8-10,12,14-15H2,1-5H3,(H,34,35)(H,36,41)/t17?,23?,29-/m0/s1
InChIKeyMHMYUKNKESEGNY-OHHHJHMUSA-N
XLogP3.62
TPSA163.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146571296) is tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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)NC3C(CCO)CC[C@]3(C)O)cnn12.
What is the InChIKey of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is MHMYUKNKESEGNY-OHHHJHMUSA-N. The full InChI is InChI=1S/C30H39F2N7O6/c1-28(2,3)45-27(43)37(5)22-13-21(34-20-7-6-11-38(26(20)42)18-14-30(31,32)15-18)35-24-19(16-33-39(22)24)25(41)36-23-17(9-12-40)8-10-29(23,4)44/h6-7,11,13,16-18,23,40,44H,8-10,12,14-15H2,1-5H3,(H,34,35)(H,36,41)/t17?,23?,29-/m0/s1.
What are the key properties of tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 631.68 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146571296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).