5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

C22H30FN7O2 — CID 147842400

IUPAC5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(=O)NC)C2)c(F)c1
InChIInChI=1S/C22H30FN7O2/c1-26-11-15(10-24)14-3-4-20(18(23)9-14)29-21(25)17-12-30(22(31)27-2)7-5-19(17)28-16-6-8-32-13-16/h3-4,9-11,16,28H,5-8,12-13,24H2,1-2H3,(H2,25,29)(H,27,31)/b15-10?,26-11+/t16-/m0/s1
InChIKeyAQTHTTZTEDWKIU-MTJGRAJQSA-N
MW443.53 g/mol
LogP1.49
Rot. Bonds6

About 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 147842400) has the molecular formula C22H30FN7O2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID147842400
Molecular FormulaC22H30FN7O2
Molecular Weight443.53 g/mol
Exact Mass443.24
IUPAC Name5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(=O)NC)C2)c(F)c1
InChIInChI=1S/C22H30FN7O2/c1-26-11-15(10-24)14-3-4-20(18(23)9-14)29-21(25)17-12-30(22(31)27-2)7-5-19(17)28-16-6-8-32-13-16/h3-4,9-11,16,28H,5-8,12-13,24H2,1-2H3,(H2,25,29)(H,27,31)/b15-10?,26-11+/t16-/m0/s1
InChIKeyAQTHTTZTEDWKIU-MTJGRAJQSA-N
XLogP1.49
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 147842400) is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(=O)NC)C2)c(F)c1.
What is the InChIKey of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AQTHTTZTEDWKIU-MTJGRAJQSA-N. The full InChI is InChI=1S/C22H30FN7O2/c1-26-11-15(10-24)14-3-4-20(18(23)9-14)29-21(25)17-12-30(22(31)27-2)7-5-19(17)28-16-6-8-32-13-16/h3-4,9-11,16,28H,5-8,12-13,24H2,1-2H3,(H2,25,29)(H,27,31)/b15-10?,26-11+/t16-/m0/s1.
What are the key properties of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 147842400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).