(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide

C21H23N5O2 — CID 95224007

IUPAC(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(Cc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)C1
InChIInChI=1S/C21H23N5O2/c1-22-20(27)16-7-8-26(13-16)12-14-3-2-4-15(9-14)21(28)24-18-5-6-19-17(10-18)11-23-25-19/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,27)(H,23,25)(H,24,28)/t16-/m0/s1
InChIKeyQPDOBLHHBSUJSW-INIZCTEOSA-N
MW377.45 g/mol
LogP2.38
Rot. Bonds5

About (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 95224007) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID95224007
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(Cc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)C1
InChIInChI=1S/C21H23N5O2/c1-22-20(27)16-7-8-26(13-16)12-14-3-2-4-15(9-14)21(28)24-18-5-6-19-17(10-18)11-23-25-19/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,27)(H,23,25)(H,24,28)/t16-/m0/s1
InChIKeyQPDOBLHHBSUJSW-INIZCTEOSA-N
XLogP2.38
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indazol-5-yl)-1-[[3-(methylcarbamoyl)phenyl]methyl]azetidine-3-carboxamide
CID 166313243
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CID 59159232
1-(3-aminopropanoyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117072886
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
CID 90152271
N-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 69422881
3-(2,2-dimethylpropanoylamino)-N-(1H-indazol-5-yl)benzamide
CID 134037635
3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-N-[2-(2-oxo-1,3-dioxolan-4-yl)ethyl]benzamide
CID 71003618
N-[(3R)-1-[(3-methylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022538
4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117072942
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide (CID 95224007) is (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(Cc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)C1.
What is the InChIKey of (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is QPDOBLHHBSUJSW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-22-20(27)16-7-8-26(13-16)12-14-3-2-4-15(9-14)21(28)24-18-5-6-19-17(10-18)11-23-25-19/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,22,27)(H,23,25)(H,24,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide?
(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 95224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).