2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid

C27H23ClF2N8O4 — CID 118522485

IUPAC2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1
InChIInChI=1S/C27H23ClF2N8O4/c28-18-4-5-22(42-27(29)30)19(11-18)24-21(34-26(41)20-13-33-38-8-2-7-32-25(20)38)15-37(35-24)10-9-36(16-23(39)40)14-17-3-1-6-31-12-17/h1-8,11-13,15,27H,9-10,14,16H2,(H,34,41)(H,39,40)
InChIKeyAZMHZCAZQYUCGW-UHFFFAOYSA-N
MW596.98 g/mol
LogP4.08
Rot. Bonds12

About 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid

2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 118522485) has the molecular formula C27H23ClF2N8O4 and a molecular weight of 596.98 g/mol. Its IUPAC name is 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID118522485
Molecular FormulaC27H23ClF2N8O4
Molecular Weight596.98 g/mol
Exact Mass596.15
IUPAC Name2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1
InChIInChI=1S/C27H23ClF2N8O4/c28-18-4-5-22(42-27(29)30)19(11-18)24-21(34-26(41)20-13-33-38-8-2-7-32-25(20)38)15-37(35-24)10-9-36(16-23(39)40)14-17-3-1-6-31-12-17/h1-8,11-13,15,27H,9-10,14,16H2,(H,34,41)(H,39,40)
InChIKeyAZMHZCAZQYUCGW-UHFFFAOYSA-N
XLogP4.08
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.98
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid (CID 118522485) is 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid is O=C(O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1.
What is the InChIKey of 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is AZMHZCAZQYUCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N8O4/c28-18-4-5-22(42-27(29)30)19(11-18)24-21(34-26(41)20-13-33-38-8-2-7-32-25(20)38)15-37(35-24)10-9-36(16-23(39)40)14-17-3-1-6-31-12-17/h1-8,11-13,15,27H,9-10,14,16H2,(H,34,41)(H,39,40).
What are the key properties of 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid?
2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 596.98 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 118522485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).