US11014911, Example 394

C19H25F3N6O3 — CID 154616540

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)CC3=CN(N=C3)C
InChIInChI=1S/C19H25F3N6O3/c1-11(8-19(20,21)22)24-18(30)31-14-4-3-13(6-14)15-7-16(27-26-15)25-17(29)5-12-9-23-28(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t11-,13+,14-/m1/s1
InChIKeyUKFUBQYITPCNCH-KWCYVHTRSA-N
MW442.40 g/mol
LogP2.30
Rot. Bonds8

About US11014911, Example 394

US11014911, Example 394 (PubChem CID 154616540) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

Compound NameUS11014911, Example 394
PubChem CID154616540
Molecular FormulaC19H25F3N6O3
Molecular Weight442.40 g/mol
Exact Mass442.19
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)CC3=CN(N=C3)C
InChIInChI=1S/C19H25F3N6O3/c1-11(8-19(20,21)22)24-18(30)31-14-4-3-13(6-14)15-7-16(27-26-15)25-17(29)5-12-9-23-28(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t11-,13+,14-/m1/s1
InChIKeyUKFUBQYITPCNCH-KWCYVHTRSA-N
XLogP2.30
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity637

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of US11014911, Example 394?
The IUPAC name of US11014911, Example 394 (CID 154616540) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate.
What is the SMILES notation for US11014911, Example 394?
The canonical SMILES for US11014911, Example 394 is C[C@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)CC3=CN(N=C3)C.
What is the InChIKey of US11014911, Example 394?
The InChIKey is UKFUBQYITPCNCH-KWCYVHTRSA-N. The full InChI is InChI=1S/C19H25F3N6O3/c1-11(8-19(20,21)22)24-18(30)31-14-4-3-13(6-14)15-7-16(27-26-15)25-17(29)5-12-9-23-28(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t11-,13+,14-/m1/s1.
What are the key properties of US11014911, Example 394?
US11014911, Example 394 has a molecular weight of 442.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US11014911, Example 394 is sourced from PubChem (CID 154616540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).