N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide

C20H18FN5O — CID 122590619

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
SMILESCn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21
InChIInChI=1S/C20H18FN5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyCEBODDRYMRREQK-MRXNPFEDSA-N
MW363.40 g/mol
LogP2.66
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide (PubChem CID 122590619) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
PubChem CID122590619
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
SMILESCn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21
InChIInChI=1S/C20H18FN5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyCEBODDRYMRREQK-MRXNPFEDSA-N
XLogP2.66
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
CID 122590417
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
CID 122590548
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122590863
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
CID 122590391
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
CID 122590464
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
N-(1-cyanopyrrolidin-3-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-4-carboxamide
CID 134363537
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006
6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 159611399
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 122590495
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103121

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide (CID 122590619) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide is Cn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide?
The InChIKey is CEBODDRYMRREQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-25-19-5-3-13(8-15(19)10-23-25)14-2-4-17(18(21)9-14)20(27)24-16-6-7-26(11-16)12-22/h2-5,8-10,16H,6-7,11H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide has a molecular weight of 363.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide is sourced from PubChem (CID 122590619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).