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

C21H38FN5O3 — CID 140623256

IUPACN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(O)CC1
InChIInChI=1S/C21H38FN5O3/c1-13(12-30-2)23-21(25-20(29)15-5-9-17(28)10-6-15)24-19-11-18(26-27-19)14-3-7-16(22)8-4-14/h13-19,26-28H,3-12H2,1-2H3,(H2,23,24,25,29)/t13-,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyGDBBRRIHUJUUMM-IMEBTNJRSA-N
MW427.57 g/mol
LogP1.36
Rot. Bonds6

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

N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 140623256) has the molecular formula C21H38FN5O3 and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID140623256
Molecular FormulaC21H38FN5O3
Molecular Weight427.57 g/mol
Exact Mass427.30
IUPAC NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(O)CC1
InChIInChI=1S/C21H38FN5O3/c1-13(12-30-2)23-21(25-20(29)15-5-9-17(28)10-6-15)24-19-11-18(26-27-19)14-3-7-16(22)8-4-14/h13-19,26-28H,3-12H2,1-2H3,(H2,23,24,25,29)/t13-,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyGDBBRRIHUJUUMM-IMEBTNJRSA-N
XLogP1.36
TPSA107.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.36
H-Bond Donors ≤ 55
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 N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide (CID 140623256) is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide is COC[C@H](C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(O)CC1.
What is the InChIKey of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is GDBBRRIHUJUUMM-IMEBTNJRSA-N. The full InChI is InChI=1S/C21H38FN5O3/c1-13(12-30-2)23-21(25-20(29)15-5-9-17(28)10-6-15)24-19-11-18(26-27-19)14-3-7-16(22)8-4-14/h13-19,26-28H,3-12H2,1-2H3,(H2,23,24,25,29)/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]-4-hydroxycyclohexane-1-carboxamide?
N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 1.36, 6 rotatable bonds, 5 hydrogen bond donors, and 6 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]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).