1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea

C16H28FN5O — CID 100744421

IUPAC1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
SMILESCC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C16H28FN5O/c1-12(2)20(4)16(23)19(3)10-15-8-13(17)9-22(15)11-14-6-7-18-21(14)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15-/m0/s1
InChIKeySZRBXSPUWIXOPP-ZFWWWQNUSA-N
MW325.43 g/mol
LogP1.72
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea

1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea (PubChem CID 100744421) has the molecular formula C16H28FN5O and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
PubChem CID100744421
Molecular FormulaC16H28FN5O
Molecular Weight325.43 g/mol
Exact Mass325.23
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
SMILESCC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C16H28FN5O/c1-12(2)20(4)16(23)19(3)10-15-8-13(17)9-22(15)11-14-6-7-18-21(14)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15-/m0/s1
InChIKeySZRBXSPUWIXOPP-ZFWWWQNUSA-N
XLogP1.72
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea (CID 100744421) is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea is CC(C)N(C)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
The InChIKey is SZRBXSPUWIXOPP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H28FN5O/c1-12(2)20(4)16(23)19(3)10-15-8-13(17)9-22(15)11-14-6-7-18-21(14)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea?
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea has a molecular weight of 325.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea is sourced from PubChem (CID 100744421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).