N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide

C30H36FN7O4 — CID 150681952

IUPACN-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCN(Cc2cccc(NC(=O)/C=C/CN(C)C)c2)CC1
InChIInChI=1S/C30H36FN7O4/c1-37(2)14-6-11-26(39)33-22-8-4-7-20(17-22)19-38-15-12-21(13-16-38)34-30(41)28-24(18-32-36-28)35-29(40)27-23(31)9-5-10-25(27)42-3/h4-11,17-18,21H,12-16,19H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b11-6+
InChIKeyJIBHJLIMQZDZRK-IZZDOVSWSA-N
MW577.66 g/mol
LogP3.26
Rot. Bonds11

About N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 150681952) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID150681952
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC NameN-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCN(Cc2cccc(NC(=O)/C=C/CN(C)C)c2)CC1
InChIInChI=1S/C30H36FN7O4/c1-37(2)14-6-11-26(39)33-22-8-4-7-20(17-22)19-38-15-12-21(13-16-38)34-30(41)28-24(18-32-36-28)35-29(40)27-23(31)9-5-10-25(27)42-3/h4-11,17-18,21H,12-16,19H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b11-6+
InChIKeyJIBHJLIMQZDZRK-IZZDOVSWSA-N
XLogP3.26
TPSA131.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 150681952) is N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide is COc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCN(Cc2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.
What is the InChIKey of N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is JIBHJLIMQZDZRK-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-37(2)14-6-11-26(39)33-22-8-4-7-20(17-22)19-38-15-12-21(13-16-38)34-30(41)28-24(18-32-36-28)35-29(40)27-23(31)9-5-10-25(27)42-3/h4-11,17-18,21H,12-16,19H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b11-6+.
What are the key properties of N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-4-[(2-fluoro-6-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 150681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).