3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one

C29H32FN7O3 — CID 174104255

IUPAC3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one
SMILESCC(C)(O)C1CCN(c2ccc(C(=CN)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cccc(F)c4o3)nc2)CC1
InChIInChI=1S/C29H32FN7O3/c1-29(2,39)17-8-11-36(12-9-17)18-6-7-21(32-15-18)19(14-31)28(38)37-13-10-22-24(34-16-33-22)25(37)27-35-23-5-3-4-20(30)26(23)40-27/h3-7,14-17,25,39H,8-13,31H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyLEIUANRMEMFPBQ-VWLOTQADSA-N
MW545.62 g/mol
LogP3.55
Rot. Bonds5

About 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one

3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one (PubChem CID 174104255) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one
PubChem CID174104255
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one
SMILESCC(C)(O)C1CCN(c2ccc(C(=CN)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cccc(F)c4o3)nc2)CC1
InChIInChI=1S/C29H32FN7O3/c1-29(2,39)17-8-11-36(12-9-17)18-6-7-21(32-15-18)19(14-31)28(38)37-13-10-22-24(34-16-33-22)25(37)27-35-23-5-3-4-20(30)26(23)40-27/h3-7,14-17,25,39H,8-13,31H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyLEIUANRMEMFPBQ-VWLOTQADSA-N
XLogP3.55
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one (CID 174104255) is 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one is CC(C)(O)C1CCN(c2ccc(C(=CN)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cccc(F)c4o3)nc2)CC1.
What is the InChIKey of 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one?
The InChIKey is LEIUANRMEMFPBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-29(2,39)17-8-11-36(12-9-17)18-6-7-21(32-15-18)19(14-31)28(38)37-13-10-22-24(34-16-33-22)25(37)27-35-23-5-3-4-20(30)26(23)40-27/h3-7,14-17,25,39H,8-13,31H2,1-2H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one?
3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one has a molecular weight of 545.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 174104255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).