[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone

C19H19ClF2N6O — CID 167105986

IUPAC[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1
InChIInChI=1S/C19H19ClF2N6O/c1-27-9-11(7-24-27)25-18-23-8-15(20)16(26-18)10-4-12-2-3-13(5-10)28(12)17(29)14-6-19(14,21)22/h4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)
InChIKeyQRAMUUQTMMDEOV-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.41
Rot. Bonds4

About [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone

[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 167105986) has the molecular formula C19H19ClF2N6O and a molecular weight of 420.85 g/mol. Its IUPAC name is [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID167105986
Molecular FormulaC19H19ClF2N6O
Molecular Weight420.85 g/mol
Exact Mass420.13
IUPAC Name[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1
InChIInChI=1S/C19H19ClF2N6O/c1-27-9-11(7-24-27)25-18-23-8-15(20)16(26-18)10-4-12-2-3-13(5-10)28(12)17(29)14-6-19(14,21)22/h4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26)
InChIKeyQRAMUUQTMMDEOV-UHFFFAOYSA-N
XLogP3.41
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone 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 [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone (CID 167105986) is [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone is Cn1cc(Nc2ncc(Cl)c(C3=CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1.
What is the InChIKey of [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is QRAMUUQTMMDEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N6O/c1-27-9-11(7-24-27)25-18-23-8-15(20)16(26-18)10-4-12-2-3-13(5-10)28(12)17(29)14-6-19(14,21)22/h4,7-9,12-14H,2-3,5-6H2,1H3,(H,23,25,26).
What are the key properties of [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?
[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 420.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 167105986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).