methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate

C25H26F2N4O3 — CID 167188462

IUPACmethanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)O/C=N/[H]
InChIInChI=1S/C25H26F2N4O3/c26-18-11-21(31(13-18)23(32)12-22(29)34-14-28)25(33)30-24(16-4-2-1-3-5-16)17-8-9-19(15-6-7-15)20(27)10-17/h1-5,8-10,14-15,18,21,24,28-29H,6-7,11-13H2,(H,30,33)/b28-14+,29-22-/t18-,21+,24+/m1/s1
InChIKeyUGVDIGMADUMWEO-HRLVHXPSSA-N
MW468.50 g/mol
LogP3.84
Rot. Bonds8

About methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate

methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate (PubChem CID 167188462) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate.

Molecular Properties

Compound Namemethanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
PubChem CID167188462
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Namemethanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)O/C=N/[H]
InChIInChI=1S/C25H26F2N4O3/c26-18-11-21(31(13-18)23(32)12-22(29)34-14-28)25(33)30-24(16-4-2-1-3-5-16)17-8-9-19(15-6-7-15)20(27)10-17/h1-5,8-10,14-15,18,21,24,28-29H,6-7,11-13H2,(H,30,33)/b28-14+,29-22-/t18-,21+,24+/m1/s1
InChIKeyUGVDIGMADUMWEO-HRLVHXPSSA-N
XLogP3.84
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate?
The IUPAC name of methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate (CID 167188462) is methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate.
What is the SMILES notation for methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate?
The canonical SMILES for methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate is [H]/N=C(/CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)O/C=N/[H].
What is the InChIKey of methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate?
The InChIKey is UGVDIGMADUMWEO-HRLVHXPSSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-18-11-21(31(13-18)23(32)12-22(29)34-14-28)25(33)30-24(16-4-2-1-3-5-16)17-8-9-19(15-6-7-15)20(27)10-17/h1-5,8-10,14-15,18,21,24,28-29H,6-7,11-13H2,(H,30,33)/b28-14+,29-22-/t18-,21+,24+/m1/s1.
What are the key properties of methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate?
methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate has a molecular weight of 468.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate is sourced from PubChem (CID 167188462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).