1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea

C15H18FN5O — CID 124729926

IUPAC1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCCc2cn[nH]c21)c1ccncc1F
InChIInChI=1S/C15H18FN5O/c1-9(11-5-6-17-8-12(11)16)19-15(22)20-13-4-2-3-10-7-18-21-14(10)13/h5-9,13H,2-4H2,1H3,(H,18,21)(H2,19,20,22)/t9-,13-/m0/s1
InChIKeyGUTYHEVWPRFIRJ-ZANVPECISA-N
MW303.34 g/mol
LogP2.38
Rot. Bonds3

About 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea

1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea (PubChem CID 124729926) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
PubChem CID124729926
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCCc2cn[nH]c21)c1ccncc1F
InChIInChI=1S/C15H18FN5O/c1-9(11-5-6-17-8-12(11)16)19-15(22)20-13-4-2-3-10-7-18-21-14(10)13/h5-9,13H,2-4H2,1H3,(H,18,21)(H2,19,20,22)/t9-,13-/m0/s1
InChIKeyGUTYHEVWPRFIRJ-ZANVPECISA-N
XLogP2.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea (CID 124729926) is 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea is C[C@H](NC(=O)N[C@H]1CCCc2cn[nH]c21)c1ccncc1F.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
The InChIKey is GUTYHEVWPRFIRJ-ZANVPECISA-N. The full InChI is InChI=1S/C15H18FN5O/c1-9(11-5-6-17-8-12(11)16)19-15(22)20-13-4-2-3-10-7-18-21-14(10)13/h5-9,13H,2-4H2,1H3,(H,18,21)(H2,19,20,22)/t9-,13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea?
1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea has a molecular weight of 303.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]urea is sourced from PubChem (CID 124729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).