1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C24H22FN5O2 — CID 70931627

IUPAC1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Nc3ccnc4c3CCN4)cc2)CC1
InChIInChI=1S/C24H22FN5O2/c25-15-1-3-17(4-2-15)29-22(31)24(11-12-24)23(32)30-18-7-5-16(6-8-18)28-20-10-14-27-21-19(20)9-13-26-21/h1-8,10,14H,9,11-13H2,(H,29,31)(H,30,32)(H2,26,27,28)
InChIKeyWPSPDLHZHPLYNW-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.29
Rot. Bonds6

About 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 70931627) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID70931627
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Nc3ccnc4c3CCN4)cc2)CC1
InChIInChI=1S/C24H22FN5O2/c25-15-1-3-17(4-2-15)29-22(31)24(11-12-24)23(32)30-18-7-5-16(6-8-18)28-20-10-14-27-21-19(20)9-13-26-21/h1-8,10,14H,9,11-13H2,(H,29,31)(H,30,32)(H2,26,27,28)
InChIKeyWPSPDLHZHPLYNW-UHFFFAOYSA-N
XLogP4.29
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 70931627) is 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Nc3ccnc4c3CCN4)cc2)CC1.
What is the InChIKey of 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WPSPDLHZHPLYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-15-1-3-17(4-2-15)29-22(31)24(11-12-24)23(32)30-18-7-5-16(6-8-18)28-20-10-14-27-21-19(20)9-13-26-21/h1-8,10,14H,9,11-13H2,(H,29,31)(H,30,32)(H2,26,27,28).
What are the key properties of 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 70931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).