tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

C24H31F4N7O3 — CID 144979175

IUPACtert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCN/N=C(\N)c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H31F4N7O3/c1-24(2,3)38-23(36)32-16-8-13(11-37-19(16)14-7-12(25)5-6-15(14)26)34-9-17-18(10-34)35(22(27)28)21(31-17)20(29)33-30-4/h5-7,13,16,19,22,30H,8-11H2,1-4H3,(H2,29,33)(H,32,36)/t13?,16?,19-/m1/s1
InChIKeyAOMJKKLIBWBKFV-NSRCDFIJSA-N
MW541.55 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate

tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (PubChem CID 144979175) has the molecular formula C24H31F4N7O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
PubChem CID144979175
Molecular FormulaC24H31F4N7O3
Molecular Weight541.55 g/mol
Exact Mass541.24
IUPAC Nametert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate
SMILESCN/N=C(\N)c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H31F4N7O3/c1-24(2,3)38-23(36)32-16-8-13(11-37-19(16)14-7-12(25)5-6-15(14)26)34-9-17-18(10-34)35(22(27)28)21(31-17)20(29)33-30-4/h5-7,13,16,19,22,30H,8-11H2,1-4H3,(H2,29,33)(H,32,36)/t13?,16?,19-/m1/s1
InChIKeyAOMJKKLIBWBKFV-NSRCDFIJSA-N
XLogP3.14
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate (CID 144979175) is tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is CN/N=C(\N)c1nc2c(n1C(F)F)CN(C1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
The InChIKey is AOMJKKLIBWBKFV-NSRCDFIJSA-N. The full InChI is InChI=1S/C24H31F4N7O3/c1-24(2,3)38-23(36)32-16-8-13(11-37-19(16)14-7-12(25)5-6-15(14)26)34-9-17-18(10-34)35(22(27)28)21(31-17)20(29)33-30-4/h5-7,13,16,19,22,30H,8-11H2,1-4H3,(H2,29,33)(H,32,36)/t13?,16?,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate?
tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate has a molecular weight of 541.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[3-(difluoromethyl)-2-[(Z)-N'-(methylamino)carbamimidoyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamate is sourced from PubChem (CID 144979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).