1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea

C26H28N6O — CID 25152352

IUPAC1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
SMILESCN1CCCC[C@H]1C(NC(=O)Nc1ccc2[nH]nc(-c3ccccn3)c2c1)c1ccccc1
InChIInChI=1S/C26H28N6O/c1-32-16-8-6-12-23(32)24(18-9-3-2-4-10-18)29-26(33)28-19-13-14-21-20(17-19)25(31-30-21)22-11-5-7-15-27-22/h2-5,7,9-11,13-15,17,23-24H,6,8,12,16H2,1H3,(H,30,31)(H2,28,29,33)/t23-,24?/m0/s1
InChIKeyCNIMZMHOPVBLQM-UXMRNZNESA-N
MW440.55 g/mol
LogP4.97
Rot. Bonds5

About 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea

1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea (PubChem CID 25152352) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
PubChem CID25152352
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
SMILESCN1CCCC[C@H]1C(NC(=O)Nc1ccc2[nH]nc(-c3ccccn3)c2c1)c1ccccc1
InChIInChI=1S/C26H28N6O/c1-32-16-8-6-12-23(32)24(18-9-3-2-4-10-18)29-26(33)28-19-13-14-21-20(17-19)25(31-30-21)22-11-5-7-15-27-22/h2-5,7,9-11,13-15,17,23-24H,6,8,12,16H2,1H3,(H,30,31)(H2,28,29,33)/t23-,24?/m0/s1
InChIKeyCNIMZMHOPVBLQM-UXMRNZNESA-N
XLogP4.97
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
(1S)-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]-1-phenylmethanamine
CID 67869065
4,6-difluoro-1-methyl-N-(3-pyridin-2-yl-1H-indazol-5-yl)indazole-5-carboxamide
CID 155128869
[(2S)-1-methylpiperidin-2-yl]-(3-pyridin-2-ylphenyl)methanol
CID 69185387
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
N-[cyclopropyl(phenyl)methyl]-3-(4-methylphenyl)-1H-indazole-5-carboxamide
CID 134567374
4-amino-3,3,5,5-tetrachloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]cyclohexene-1-carboxamide
CID 67165228

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea?
The IUPAC name of 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea (CID 25152352) is 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea?
The canonical SMILES for 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea is CN1CCCC[C@H]1C(NC(=O)Nc1ccc2[nH]nc(-c3ccccn3)c2c1)c1ccccc1.
What is the InChIKey of 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea?
The InChIKey is CNIMZMHOPVBLQM-UXMRNZNESA-N. The full InChI is InChI=1S/C26H28N6O/c1-32-16-8-6-12-23(32)24(18-9-3-2-4-10-18)29-26(33)28-19-13-14-21-20(17-19)25(31-30-21)22-11-5-7-15-27-22/h2-5,7,9-11,13-15,17,23-24H,6,8,12,16H2,1H3,(H,30,31)(H2,28,29,33)/t23-,24?/m0/s1.
What are the key properties of 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea?
1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea has a molecular weight of 440.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea is sourced from PubChem (CID 25152352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).