(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone

C21H19F2N5O — CID 127031446

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
SMILESCn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIInChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26)
InChIKeyLJDCQQGXLNPEAO-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.52
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone (PubChem CID 127031446) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
PubChem CID127031446
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
SMILESCn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIInChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26)
InChIKeyLJDCQQGXLNPEAO-UHFFFAOYSA-N
XLogP3.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259491
N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259555
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
N-(3,4-difluorophenyl)-1-methylindazole-5-carboxamide
CID 77844720
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 16049816
N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259641
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431440
Maleimide derivative, 4
CID 22592015
N-[3-(1h-Tetrazol-5-Yl)phenyl]-2h-Indazole-5-Carboxamide
CID 56851706
19-Methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 16727122
n-Phenyl-1h-indazole-5-carboxamide
CID 22933429

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone (CID 127031446) is (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone is Cn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The InChIKey is LJDCQQGXLNPEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone has a molecular weight of 395.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 127031446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).