1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea

C21H22FN5O — CID 171801366

IUPAC1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea
SMILESCc1ncc2n1[C@H](c1ccc(NC(=O)NCc3ccc(F)cn3)cc1)CCC2
InChIInChI=1S/C21H22FN5O/c1-14-23-13-19-3-2-4-20(27(14)19)15-5-8-17(9-6-15)26-21(28)25-12-18-10-7-16(22)11-24-18/h5-11,13,20H,2-4,12H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeySTXOYPSIVLPEIU-FQEVSTJZSA-N
MW379.44 g/mol
LogP3.97
Rot. Bonds4

About 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea

1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea (PubChem CID 171801366) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea
PubChem CID171801366
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea
SMILESCc1ncc2n1[C@H](c1ccc(NC(=O)NCc3ccc(F)cn3)cc1)CCC2
InChIInChI=1S/C21H22FN5O/c1-14-23-13-19-3-2-4-20(27(14)19)15-5-8-17(9-6-15)26-21(28)25-12-18-10-7-16(22)11-24-18/h5-11,13,20H,2-4,12H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeySTXOYPSIVLPEIU-FQEVSTJZSA-N
XLogP3.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea?
The IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea (CID 171801366) is 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea.
What is the SMILES notation for 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea?
The canonical SMILES for 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea is Cc1ncc2n1[C@H](c1ccc(NC(=O)NCc3ccc(F)cn3)cc1)CCC2.
What is the InChIKey of 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea?
The InChIKey is STXOYPSIVLPEIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-14-23-13-19-3-2-4-20(27(14)19)15-5-8-17(9-6-15)26-21(28)25-12-18-10-7-16(22)11-24-18/h5-11,13,20H,2-4,12H2,1H3,(H2,25,26,28)/t20-/m0/s1.
What are the key properties of 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea?
1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea has a molecular weight of 379.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-pyridinyl)methyl]-3-[4-[(5S)-3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]phenyl]urea is sourced from PubChem (CID 171801366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).