2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide

C23H19F2N5O3 — CID 145178228

IUPAC2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide
SMILESO=CN1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5ccc(F)cc5F)cccc4nn23)CC1
InChIInChI=1S/C23H19F2N5O3/c24-14-4-5-15(16(25)10-14)23(33)26-17-2-1-3-18-21(17)22-27-20(32)11-19(30(22)28-18)13-6-8-29(12-31)9-7-13/h1-5,10-13H,6-9H2,(H,26,33)(H,27,32)
InChIKeyUFAPCZSZUAMLLZ-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.04
Rot. Bonds4

About 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide

2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide (PubChem CID 145178228) has the molecular formula C23H19F2N5O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide
PubChem CID145178228
Molecular FormulaC23H19F2N5O3
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide
SMILESO=CN1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5ccc(F)cc5F)cccc4nn23)CC1
InChIInChI=1S/C23H19F2N5O3/c24-14-4-5-15(16(25)10-14)23(33)26-17-2-1-3-18-21(17)22-27-20(32)11-19(30(22)28-18)13-6-8-29(12-31)9-7-13/h1-5,10-13H,6-9H2,(H,26,33)(H,27,32)
InChIKeyUFAPCZSZUAMLLZ-UHFFFAOYSA-N
XLogP3.04
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
N-(4-fluoro-1-methyl-1H-indazol-3-yl)-4-methylbenzamide
CID 2742951
N-[4-(dimethylamino)-1-methyl-1H-indazol-3-yl]-4-fluorobenzamide
CID 2813217
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174241
3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175326
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175712
2-Amino-N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 25175860
4(1H)-Quinazolinone, 2-[[2-[4-(1H-indazol-3-yl)-1-piperazinyl]ethyl]amino]-
CID 136016494
9-fluoro-10-phenyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962569
2-(4-Fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983741
4-ethyl-N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)benzamide
CID 137053762
1-tert-butyl-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
CID 137053856

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide (CID 145178228) is 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide is O=CN1CCC(c2cc(=O)[nH]c3c4c(NC(=O)c5ccc(F)cc5F)cccc4nn23)CC1.
What is the InChIKey of 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide?
The InChIKey is UFAPCZSZUAMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3/c24-14-4-5-15(16(25)10-14)23(33)26-17-2-1-3-18-21(17)22-27-20(32)11-19(30(22)28-18)13-6-8-29(12-31)9-7-13/h1-5,10-13H,6-9H2,(H,26,33)(H,27,32).
What are the key properties of 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide?
2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide has a molecular weight of 451.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-(1-formylpiperidin-4-yl)-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]benzamide is sourced from PubChem (CID 145178228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).