N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

C27H32ClF2N5O3S — CID 135175340

IUPACN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
SMILESNC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClF2N5O3S/c28-21-7-5-20(6-8-21)27(29,30)25(26(36)34-13-11-22(31)12-14-34)33-39(37,38)23-9-10-24-19(15-23)16-32-35(24)17-18-3-1-2-4-18/h5-10,15-16,18,22,25,33H,1-4,11-14,17,31H2/t25-/m0/s1
InChIKeyVACANAHSRJOSBA-VWLOTQADSA-N
MW580.10 g/mol
LogP4.27
Rot. Bonds8

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (PubChem CID 135175340) has the molecular formula C27H32ClF2N5O3S and a molecular weight of 580.10 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
PubChem CID135175340
Molecular FormulaC27H32ClF2N5O3S
Molecular Weight580.10 g/mol
Exact Mass579.19
IUPAC NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
SMILESNC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClF2N5O3S/c28-21-7-5-20(6-8-21)27(29,30)25(26(36)34-13-11-22(31)12-14-34)33-39(37,38)23-9-10-24-19(15-23)16-32-35(24)17-18-3-1-2-4-18/h5-10,15-16,18,22,25,33H,1-4,11-14,17,31H2/t25-/m0/s1
InChIKeyVACANAHSRJOSBA-VWLOTQADSA-N
XLogP4.27
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.10
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?
The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (CID 135175340) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.
What is the SMILES notation for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?
The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?
The InChIKey is VACANAHSRJOSBA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32ClF2N5O3S/c28-21-7-5-20(6-8-21)27(29,30)25(26(36)34-13-11-22(31)12-14-34)33-39(37,38)23-9-10-24-19(15-23)16-32-35(24)17-18-3-1-2-4-18/h5-10,15-16,18,22,25,33H,1-4,11-14,17,31H2/t25-/m0/s1.
What are the key properties of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?
N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide has a molecular weight of 580.10 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is sourced from PubChem (CID 135175340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).