N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide

C20H20F2N6O3 — CID 157477378

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
SMILESCNc1c(F)c(Nc2cccc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C20H20F2N6O3/c1-23-20-16(22)18(26-12-3-2-4-14-17(12)31-6-5-30-14)27-19-13(9-24-28(19)20)25-15(29)8-10-7-11(10)21/h2-4,9-11,23H,5-8H2,1H3,(H,25,29)(H,26,27)/t10-,11-/m0/s1
InChIKeyBVTHIISLVJLDLV-QWRGUYRKSA-N
MW430.42 g/mol
LogP3.11
Rot. Bonds6

About N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide

N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide (PubChem CID 157477378) has the molecular formula C20H20F2N6O3 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
PubChem CID157477378
Molecular FormulaC20H20F2N6O3
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide
SMILESCNc1c(F)c(Nc2cccc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C20H20F2N6O3/c1-23-20-16(22)18(26-12-3-2-4-14-17(12)31-6-5-30-14)27-19-13(9-24-28(19)20)25-15(29)8-10-7-11(10)21/h2-4,9-11,23H,5-8H2,1H3,(H,25,29)(H,26,27)/t10-,11-/m0/s1
InChIKeyBVTHIISLVJLDLV-QWRGUYRKSA-N
XLogP3.11
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 145992861
Cenacitinib
CID 156338076
N-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118728234
5-cyclopropyl-7-(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 44820910
N-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 53190725
N-[6-(3-amino-4-fluorophenoxy)imidazo[1,2-b]pyridazin-2-yl]-2-methylcyclopropanecarboxamide
CID 57505466
N-[6-(4-fluoro-3-{[(methoxyamino)carbonyl]amino}phenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 57505561
N-[6-(4-fluoro-3-{[(isobutoxyamino)carbonyl]amino}phenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 57505562
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-5-methyl-2-(trifluoromethyl)-2,3-dihydrofuran-3-carboxamide
CID 68348960
N-[5-[[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]-2-fluorophenyl]-2-ethyl-5-methyl-3,4-dihydropyrazole-3-carboxamide
CID 71044124
(Z)-4-amino-N-[5-[[2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]-2-fluorophenyl]-2-methyliminopent-3-enamide;molecular hydrogen
CID 145525782
N-[6-[3-[[(E)-2-methylimino-3-(trifluoromethyl)pent-3-enoyl]amino]phenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;propane
CID 145525802

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide (CID 157477378) is N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide is CNc1c(F)c(Nc2cccc3c2OCCO3)nc2c(NC(=O)C[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
The InChIKey is BVTHIISLVJLDLV-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H20F2N6O3/c1-23-20-16(22)18(26-12-3-2-4-14-17(12)31-6-5-30-14)27-19-13(9-24-28(19)20)25-15(29)8-10-7-11(10)21/h2-4,9-11,23H,5-8H2,1H3,(H,25,29)(H,26,27)/t10-,11-/m0/s1.
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide has a molecular weight of 430.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-6-fluoro-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(1R,2S)-2-fluorocyclopropyl]acetamide is sourced from PubChem (CID 157477378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).