ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate

C28H31ClF2N8O4 — CID 118522404

About ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate

ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate (PubChem CID 118522404) has the molecular formula C28H31ClF2N8O4 and a molecular weight of 617.06 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
• PubChem CID: 118522404
• Molecular Formula: C28H31ClF2N8O4
• Molecular Weight: 617.06 g/mol
• Exact Mass: 616.21
• IUPAC Name: ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C28H31ClF2N8O4/c1-2-42-22(40)5-3-11-37-13-8-18(9-14-37)39-16-20(24(35-39)19-15-17(29)6-7-21(19)43-28(30)31)34-27(41)23-25(32)36-38-12-4-10-33-26(23)38/h4,6-7,10,12,15-16,18,28H,2-3,5,8-9,11,13-14H2,1H3,(H2,32,36)(H,34,41)
• InChIKey: MGOMILIXHSDJNQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate (CID 118522404) is ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

The InChIKey is MGOMILIXHSDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N8O4/c1-2-42-22(40)5-3-11-37-13-8-18(9-14-37)39-16-20(24(35-39)19-15-17(29)6-7-21(19)43-28(30)31)34-27(41)23-25(32)36-38-12-4-10-33-26(23)38/h4,6-7,10,12,15-16,18,28H,2-3,5,8-9,11,13-14H2,1H3,(H2,32,36)(H,34,41).

What are the key properties of ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate?

ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate has a molecular weight of 617.06 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 118522404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).