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

C21H25FN6O — CID 68672761

IUPAC1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
SMILESCN1CCCC[C@@H]1[C@H](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)/t17-,18-/m1/s1
InChIKeySEVVSZKEEOEDPM-QZTJIDSGSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds4

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

1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea (PubChem CID 68672761) 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-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea.

Molecular Properties

Compound Name1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
PubChem CID68672761
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
SMILESCN1CCCC[C@@H]1[C@H](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)/t17-,18-/m1/s1
InChIKeySEVVSZKEEOEDPM-QZTJIDSGSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The IUPAC name of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea (CID 68672761) is 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea.
What is the SMILES notation for 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The canonical SMILES for 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea is CN1CCCC[C@@H]1[C@H](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-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
The InChIKey is SEVVSZKEEOEDPM-QZTJIDSGSA-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)/t17-,18-/m1/s1.
What are the key properties of 1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea?
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-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-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea is sourced from PubChem (CID 68672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).