N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide

C25H29F2N3O4S — CID 171347617

IUPACN-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)/t17-,19-,23-/m0/s1
InChIKeyMRWOAUNXINHSAL-LTMIRXACSA-N
MW505.59 g/mol
LogP2.54
Rot. Bonds7

About N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide

N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 171347617) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID171347617
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC NameN-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)/t17-,19-,23-/m0/s1
InChIKeyMRWOAUNXINHSAL-LTMIRXACSA-N
XLogP2.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (CID 171347617) is N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)c1.
What is the InChIKey of N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is MRWOAUNXINHSAL-LTMIRXACSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-35(33,34)18-6-2-4-16(10-18)25(32)29-14-17-5-3-9-30(17)24(31)13-23(28)19-8-7-15-11-21(26)22(27)12-20(15)19/h2,4,6,10-12,17,19,23H,3,5,7-9,13-14,28H2,1H3,(H,29,32)/t17-,19-,23-/m0/s1.
What are the key properties of N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 505.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 171347617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).