[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate

C29H29Cl2F2N5O3 — CID 178002679

IUPAC[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate
SMILESC/N=C(\O[C@H]1CCN(c2nc(C(F)F)nc3c2oc2ccccc23)C1)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCOCC1C
InChIInChI=1S/C29H29Cl2F2N5O3/c1-16-15-39-12-10-22(16)38(17-7-8-20(30)21(31)13-17)29(34-2)40-18-9-11-37(14-18)28-25-24(35-27(36-28)26(32)33)19-5-3-4-6-23(19)41-25/h3-8,13,16,18,22,26H,9-12,14-15H2,1-2H3/b34-29-/t16?,18-,22+/m0/s1
InChIKeyWIGYRCFWBCRUFX-MZLJULGZSA-N
MW604.49 g/mol
LogP7.13
Rot. Bonds5

About [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate

[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate (PubChem CID 178002679) has the molecular formula C29H29Cl2F2N5O3 and a molecular weight of 604.49 g/mol. Its IUPAC name is [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate.

Molecular Properties

Compound Name[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate
PubChem CID178002679
Molecular FormulaC29H29Cl2F2N5O3
Molecular Weight604.49 g/mol
Exact Mass603.16
IUPAC Name[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate
SMILESC/N=C(\O[C@H]1CCN(c2nc(C(F)F)nc3c2oc2ccccc23)C1)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCOCC1C
InChIInChI=1S/C29H29Cl2F2N5O3/c1-16-15-39-12-10-22(16)38(17-7-8-20(30)21(31)13-17)29(34-2)40-18-9-11-37(14-18)28-25-24(35-27(36-28)26(32)33)19-5-3-4-6-23(19)41-25/h3-8,13,16,18,22,26H,9-12,14-15H2,1-2H3/b34-29-/t16?,18-,22+/m0/s1
InChIKeyWIGYRCFWBCRUFX-MZLJULGZSA-N
XLogP7.13
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate 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 [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate?
The IUPAC name of [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate (CID 178002679) is [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate.
What is the SMILES notation for [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate?
The canonical SMILES for [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate is C/N=C(\O[C@H]1CCN(c2nc(C(F)F)nc3c2oc2ccccc23)C1)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCOCC1C.
What is the InChIKey of [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate?
The InChIKey is WIGYRCFWBCRUFX-MZLJULGZSA-N. The full InChI is InChI=1S/C29H29Cl2F2N5O3/c1-16-15-39-12-10-22(16)38(17-7-8-20(30)21(31)13-17)29(34-2)40-18-9-11-37(14-18)28-25-24(35-27(36-28)26(32)33)19-5-3-4-6-23(19)41-25/h3-8,13,16,18,22,26H,9-12,14-15H2,1-2H3/b34-29-/t16?,18-,22+/m0/s1.
What are the key properties of [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate?
[(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate has a molecular weight of 604.49 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl] N-(3,4-dichlorophenyl)-N'-methyl-N-[(4R)-3-methyloxan-4-yl]carbamimidate is sourced from PubChem (CID 178002679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).