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

C29H39FN8O5 — CID 139373516

IUPACtert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-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]4CCN(CCF)C4)c3=O)nc12
InChIInChI=1S/C29H39FN8O5/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39)/t18-,20?,22-/m1/s1
InChIKeyKWJNWVOJNAQOLO-HCNFZCTASA-N
MW598.68 g/mol
LogP3.13
Rot. Bonds9

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

tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139373516) has the molecular formula C29H39FN8O5 and a molecular weight of 598.68 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID139373516
Molecular FormulaC29H39FN8O5
Molecular Weight598.68 g/mol
Exact Mass598.30
IUPAC Nametert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-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]4CCN(CCF)C4)c3=O)nc12
InChIInChI=1S/C29H39FN8O5/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39)/t18-,20?,22-/m1/s1
InChIKeyKWJNWVOJNAQOLO-HCNFZCTASA-N
XLogP3.13
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139373516) is tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-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]4CCN(CCF)C4)c3=O)nc12.
What is the InChIKey of tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is KWJNWVOJNAQOLO-HCNFZCTASA-N. The full InChI is InChI=1S/C29H39FN8O5/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39)/t18-,20?,22-/m1/s1.
What are the key properties of tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 598.68 g/mol, XLogP of 3.13, 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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).