cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide

C23H21FN4O2 — CID 118607079

IUPACcis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C1CCCc2[nH]c(-c3ccnc(NC(=O)[C@H]4C[C@H]4F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C23H21FN4O2/c24-16-12-15(16)23(30)28-19-11-13(9-10-25-19)21-22(26-14-5-2-1-3-6-14)20-17(27-21)7-4-8-18(20)29/h1-3,5-6,9-11,15-16,26-27H,4,7-8,12H2,(H,25,28,30)/t15-,16+/m0/s1
InChIKeySWMOHZRSCFHJFO-JKSUJKDBSA-N
MW404.45 g/mol
LogP4.64
Rot. Bonds5

About cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 118607079) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID118607079
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Namecis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C1CCCc2[nH]c(-c3ccnc(NC(=O)[C@H]4C[C@H]4F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C23H21FN4O2/c24-16-12-15(16)23(30)28-19-11-13(9-10-25-19)21-22(26-14-5-2-1-3-6-14)20-17(27-21)7-4-8-18(20)29/h1-3,5-6,9-11,15-16,26-27H,4,7-8,12H2,(H,25,28,30)/t15-,16+/m0/s1
InChIKeySWMOHZRSCFHJFO-JKSUJKDBSA-N
XLogP4.64
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide (CID 118607079) is cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide is O=C1CCCc2[nH]c(-c3ccnc(NC(=O)[C@H]4C[C@H]4F)c3)c(Nc3ccccc3)c21.
What is the InChIKey of cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SWMOHZRSCFHJFO-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-16-12-15(16)23(30)28-19-11-13(9-10-25-19)21-22(26-14-5-2-1-3-6-14)20-17(27-21)7-4-8-18(20)29/h1-3,5-6,9-11,15-16,26-27H,4,7-8,12H2,(H,25,28,30)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 118607079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).