(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

C23H21F2N5O — CID 118960328

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28)
InChIKeyCPFVIABLSKKULA-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.04
Rot. Bonds4

About (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (PubChem CID 118960328) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
PubChem CID118960328
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28)
InChIKeyCPFVIABLSKKULA-UHFFFAOYSA-N
XLogP4.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71259491
N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259555
N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71267243
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
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
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
7-[(1E)-1-(methoxyimino)ethyl]-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 44447876

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (CID 118960328) is (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is Cn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The InChIKey is CPFVIABLSKKULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 4.04, 4 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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 118960328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).