cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide

C25H25FN4O2 — CID 118613218

IUPACcis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C25H25FN4O2/c1-25(2)12-18-21(19(31)13-25)23(28-15-6-4-3-5-7-15)22(29-18)14-8-9-27-20(10-14)30-24(32)16-11-17(16)26/h3-10,16-17,28-29H,11-13H2,1-2H3,(H,27,30,32)/t16-,17+/m1/s1
InChIKeyOOUWOSIWGGAZGX-SJORKVTESA-N
MW432.50 g/mol
LogP5.27
Rot. Bonds5

About cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 118613218) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID118613218
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Namecis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C25H25FN4O2/c1-25(2)12-18-21(19(31)13-25)23(28-15-6-4-3-5-7-15)22(29-18)14-8-9-27-20(10-14)30-24(32)16-11-17(16)26/h3-10,16-17,28-29H,11-13H2,1-2H3,(H,27,30,32)/t16-,17+/m1/s1
InChIKeyOOUWOSIWGGAZGX-SJORKVTESA-N
XLogP5.27
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide (CID 118613218) is cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide is CC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1.
What is the InChIKey of cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is OOUWOSIWGGAZGX-SJORKVTESA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-25(2)12-18-21(19(31)13-25)23(28-15-6-4-3-5-7-15)22(29-18)14-8-9-27-20(10-14)30-24(32)16-11-17(16)26/h3-10,16-17,28-29H,11-13H2,1-2H3,(H,27,30,32)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 118613218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).