N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide

C16H25FN4O3S — CID 70779045

IUPACN-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C16H25FN4O3S/c1-25(23,24)18-9-12-8-11(17)10-21(12)16(22)7-6-15-13-4-2-3-5-14(13)19-20-15/h11-12,18H,2-10H2,1H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyVORWTBIPFOBLNL-RYUDHWBXSA-N
MW372.47 g/mol
LogP0.71
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 70779045) has the molecular formula C16H25FN4O3S and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID70779045
Molecular FormulaC16H25FN4O3S
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C16H25FN4O3S/c1-25(23,24)18-9-12-8-11(17)10-21(12)16(22)7-6-15-13-4-2-3-5-14(13)19-20-15/h11-12,18H,2-10H2,1H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyVORWTBIPFOBLNL-RYUDHWBXSA-N
XLogP0.71
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 70779045) is N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCc1n[nH]c2c1CCCC2.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is VORWTBIPFOBLNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25FN4O3S/c1-25(23,24)18-9-12-8-11(17)10-21(12)16(22)7-6-15-13-4-2-3-5-14(13)19-20-15/h11-12,18H,2-10H2,1H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 372.47 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70779045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).