1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea

C21H25FN6O — CID 68740421

IUPAC1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
SMILESCN1CCCCC1C(NC(=O)Nc1cc(F)c2[nH]nc(N)c2c1)c1ccccc1
InChIInChI=1S/C21H25FN6O/c1-28-10-6-5-9-17(28)18(13-7-3-2-4-8-13)25-21(29)24-14-11-15-19(16(22)12-14)26-27-20(15)23/h2-4,7-8,11-12,17-18H,5-6,9-10H2,1H3,(H3,23,26,27)(H2,24,25,29)
InChIKeySEVVSZKEEOEDPM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds4

About 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea

1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea (PubChem CID 68740421) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
PubChem CID68740421
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
SMILESCN1CCCCC1C(NC(=O)Nc1cc(F)c2[nH]nc(N)c2c1)c1ccccc1
InChIInChI=1S/C21H25FN6O/c1-28-10-6-5-9-17(28)18(13-7-3-2-4-8-13)25-21(29)24-14-11-15-19(16(22)12-14)26-27-20(15)23/h2-4,7-8,11-12,17-18H,5-6,9-10H2,1H3,(H3,23,26,27)(H2,24,25,29)
InChIKeySEVVSZKEEOEDPM-UHFFFAOYSA-N
XLogP3.63
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea with MolForge

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Related Compounds

1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
CID 25152352
1-(1H-indazol-6-yl)-3-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]urea
CID 25153813
1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
CID 68794056
3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68726088
3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68724354
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144
(1S)-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]-1-phenylmethanamine
CID 67869065
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
CID 67165228
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea?
The IUPAC name of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea (CID 68740421) is 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea.
What is the SMILES notation for 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea?
The canonical SMILES for 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea is CN1CCCCC1C(NC(=O)Nc1cc(F)c2[nH]nc(N)c2c1)c1ccccc1.
What is the InChIKey of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea?
The InChIKey is SEVVSZKEEOEDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-28-10-6-5-9-17(28)18(13-7-3-2-4-8-13)25-21(29)24-14-11-15-19(16(22)12-14)26-27-20(15)23/h2-4,7-8,11-12,17-18H,5-6,9-10H2,1H3,(H3,23,26,27)(H2,24,25,29).
What are the key properties of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea?
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea is sourced from PubChem (CID 68740421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).