N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide

C19H19FN6O — CID 122590714

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCn1cc(-c2ccc3c(c2)c(F)c(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1
InChIInChI=1S/C19H19FN6O/c1-24-9-13(8-22-24)12-3-4-16-15(7-12)17(20)18(25(16)2)19(27)23-14-5-6-26(10-14)11-21/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyABOUVMQCYPNIBT-CQSZACIVSA-N
MW366.40 g/mol
LogP2.00
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide (PubChem CID 122590714) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
PubChem CID122590714
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCn1cc(-c2ccc3c(c2)c(F)c(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1
InChIInChI=1S/C19H19FN6O/c1-24-9-13(8-22-24)12-3-4-16-15(7-12)17(20)18(25(16)2)19(27)23-14-5-6-26(10-14)11-21/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyABOUVMQCYPNIBT-CQSZACIVSA-N
XLogP2.00
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide (CID 122590714) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide is Cn1cc(-c2ccc3c(c2)c(F)c(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The InChIKey is ABOUVMQCYPNIBT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-24-9-13(8-22-24)12-3-4-16-15(7-12)17(20)18(25(16)2)19(27)23-14-5-6-26(10-14)11-21/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,23,27)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 122590714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).