N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide

C26H25FN6O — CID 141476465

IUPACN-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(N(C=O)C[C@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C26H25FN6O/c1-31-15-21-9-19(5-6-24(21)30-31)26-22(18-3-4-20(12-28)23(27)10-18)11-25(32(26)2)33(16-34)14-17-7-8-29-13-17/h3-6,9-11,15-17,29H,7-8,13-14H2,1-2H3/t17-/m0/s1
InChIKeyOLUYAIRVHLXIOG-KRWDZBQOSA-N
MW456.53 g/mol
LogP3.83
Rot. Bonds6

About N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide

N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide (PubChem CID 141476465) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide
PubChem CID141476465
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC NameN-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(N(C=O)C[C@H]4CCNC4)n3C)ccc2n1
InChIInChI=1S/C26H25FN6O/c1-31-15-21-9-19(5-6-24(21)30-31)26-22(18-3-4-20(12-28)23(27)10-18)11-25(32(26)2)33(16-34)14-17-7-8-29-13-17/h3-6,9-11,15-17,29H,7-8,13-14H2,1-2H3/t17-/m0/s1
InChIKeyOLUYAIRVHLXIOG-KRWDZBQOSA-N
XLogP3.83
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 166907779
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[methyl(pyrrolidin-3-yl)amino]-3-pyridinyl]benzonitrile;4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
CID 146464053
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920626
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
4-[5-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 118920717
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide?
The IUPAC name of N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide (CID 141476465) is N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide.
What is the SMILES notation for N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide?
The canonical SMILES for N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide is Cn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)cc(N(C=O)C[C@H]4CCNC4)n3C)ccc2n1.
What is the InChIKey of N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide?
The InChIKey is OLUYAIRVHLXIOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-31-15-21-9-19(5-6-24(21)30-31)26-22(18-3-4-20(12-28)23(27)10-18)11-25(32(26)2)33(16-34)14-17-7-8-29-13-17/h3-6,9-11,15-17,29H,7-8,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide?
N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide has a molecular weight of 456.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide is sourced from PubChem (CID 141476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).