4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide

C33H44FN7O4S — CID 127028121

IUPAC4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1
InChIKeyKKYNJIOUBAAALL-GDLZYMKVSA-N
MW653.83 g/mol
LogP3.33
Rot. Bonds7

About 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide

4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide (PubChem CID 127028121) has the molecular formula C33H44FN7O4S and a molecular weight of 653.83 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
PubChem CID127028121
Molecular FormulaC33H44FN7O4S
Molecular Weight653.83 g/mol
Exact Mass653.32
IUPAC Name4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1
InChIKeyKKYNJIOUBAAALL-GDLZYMKVSA-N
XLogP3.33
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 127027501
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 175525696
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 175525691
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
CID 172562788
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
CID 172562800
4-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-N-[3-(7-ethyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 58900863
3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 91382816
(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70695974
4-(2-hydroxy-1,2-dihydroquinolin-3-yl)-N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 142441125
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(8-piperidin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)propan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 135347494

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide (CID 127028121) is 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide is Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide?
The InChIKey is KKYNJIOUBAAALL-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H44FN7O4S/c1-23-18-24(19-25-22-35-37-31(23)25)20-29(32(42)40-12-8-26(9-13-40)38-10-4-3-5-11-38)36-33(43)41-16-14-39(15-17-41)30-7-6-27(21-28(30)34)46(2,44)45/h6-7,18-19,21-22,26,29H,3-5,8-17,20H2,1-2H3,(H,35,37)(H,36,43)/t29-/m1/s1.
What are the key properties of 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide?
4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 127028121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).