N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide

C21H39FN6O3 — CID 140623319

IUPACN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(OC)NC1
InChIInChI=1S/C21H39FN6O3/c1-13(12-30-2)24-21(26-20(29)15-6-9-19(31-3)23-11-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)/t13-,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyHUAUNOGBKXLJLR-IMEBTNJRSA-N
MW442.58 g/mol
LogP0.78
Rot. Bonds7

About N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide

N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide (PubChem CID 140623319) has the molecular formula C21H39FN6O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide
PubChem CID140623319
Molecular FormulaC21H39FN6O3
Molecular Weight442.58 g/mol
Exact Mass442.31
IUPAC NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(OC)NC1
InChIInChI=1S/C21H39FN6O3/c1-13(12-30-2)24-21(26-20(29)15-6-9-19(31-3)23-11-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)/t13-,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyHUAUNOGBKXLJLR-IMEBTNJRSA-N
XLogP0.78
TPSA108.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide (CID 140623319) is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide is COC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(OC)NC1.
What is the InChIKey of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
The InChIKey is HUAUNOGBKXLJLR-IMEBTNJRSA-N. The full InChI is InChI=1S/C21H39FN6O3/c1-13(12-30-2)24-21(26-20(29)15-6-9-19(31-3)23-11-15)25-18-10-17(27-28-18)14-4-7-16(22)8-5-14/h13-19,23,27-28H,4-12H2,1-3H3,(H2,24,25,26,29)/t13-,14?,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide?
N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-6-methoxypiperidine-3-carboxamide is sourced from PubChem (CID 140623319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).