N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide

C30H37FN4O — CID 123483050

IUPACN-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)NC[C@@H]1CCCC[C@H]1CN1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C30H37FN4O/c1-21-6-2-3-7-22(21)10-13-29(36)32-19-24-8-4-5-9-25(24)20-35-16-14-23(15-17-35)30-27-12-11-26(31)18-28(27)33-34-30/h2-3,6-7,10-13,18,23-25H,4-5,8-9,14-17,19-20H2,1H3,(H,32,36)(H,33,34)/t24-,25-/m0/s1
InChIKeySQYROTHXSBTHGE-DQEYMECFSA-N
MW488.65 g/mol
LogP5.83
Rot. Bonds7

About N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide

N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide (PubChem CID 123483050) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide
PubChem CID123483050
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC NameN-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1C=CC(=O)NC[C@@H]1CCCC[C@H]1CN1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C30H37FN4O/c1-21-6-2-3-7-22(21)10-13-29(36)32-19-24-8-4-5-9-25(24)20-35-16-14-23(15-17-35)30-27-12-11-26(31)18-28(27)33-34-30/h2-3,6-7,10-13,18,23-25H,4-5,8-9,14-17,19-20H2,1H3,(H,32,36)(H,33,34)/t24-,25-/m0/s1
InChIKeySQYROTHXSBTHGE-DQEYMECFSA-N
XLogP5.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide (CID 123483050) is N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide is Cc1ccccc1C=CC(=O)NC[C@@H]1CCCC[C@H]1CN1CCC(c2[nH]nc3cc(F)ccc23)CC1.
What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is SQYROTHXSBTHGE-DQEYMECFSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-21-6-2-3-7-22(21)10-13-29(36)32-19-24-8-4-5-9-25(24)20-35-16-14-23(15-17-35)30-27-12-11-26(31)18-28(27)33-34-30/h2-3,6-7,10-13,18,23-25H,4-5,8-9,14-17,19-20H2,1H3,(H,32,36)(H,33,34)/t24-,25-/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide?
N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 488.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 123483050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).