2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

C31H35ClF2N8O5 — CID 146196059

IUPAC2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C31H35ClF2N8O5/c1-31(29(44)46-16-13-39-11-14-45-15-12-39)5-9-40(10-6-31)26(43)20-41-19-24(37-23-18-36-42-8-2-7-35-28(23)42)27(38-41)22-17-21(32)3-4-25(22)47-30(33)34/h2-4,7-8,17-19,30,37H,5-6,9-16,20H2,1H3
InChIKeyDCJVNWGMHRRIQB-UHFFFAOYSA-N
MW673.12 g/mol
LogP4.10
Rot. Bonds11

About 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate

2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (PubChem CID 146196059) has the molecular formula C31H35ClF2N8O5 and a molecular weight of 673.12 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
PubChem CID146196059
Molecular FormulaC31H35ClF2N8O5
Molecular Weight673.12 g/mol
Exact Mass672.24
IUPAC Name2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C31H35ClF2N8O5/c1-31(29(44)46-16-13-39-11-14-45-15-12-39)5-9-40(10-6-31)26(43)20-41-19-24(37-23-18-36-42-8-2-7-35-28(23)42)27(38-41)22-17-21(32)3-4-25(22)47-30(33)34/h2-4,7-8,17-19,30,37H,5-6,9-16,20H2,1H3
InChIKeyDCJVNWGMHRRIQB-UHFFFAOYSA-N
XLogP4.10
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate 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 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate (CID 146196059) is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is CC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(Nc3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is DCJVNWGMHRRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N8O5/c1-31(29(44)46-16-13-39-11-14-45-15-12-39)5-9-40(10-6-31)26(43)20-41-19-24(37-23-18-36-42-8-2-7-35-28(23)42)27(38-41)22-17-21(32)3-4-25(22)47-30(33)34/h2-4,7-8,17-19,30,37H,5-6,9-16,20H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate?
2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 673.12 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 146196059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).