[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

C19H27FN6O3 — CID 155025570

IUPAC[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESC[C@@H](F)[C@H](C)N(C(=O)O)[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H27FN6O3/c1-11(20)12(2)26(19(28)29)15-5-4-14(7-15)16-8-17(24-23-16)22-18(27)6-13-9-21-25(3)10-13/h8-12,14-15H,4-7H2,1-3H3,(H,28,29)(H2,22,23,24,27)/t11-,12+,14+,15-/m1/s1
InChIKeyAIVVXBMBJJLZMA-PAPYEOQZSA-N
MW406.46 g/mol
LogP2.69
Rot. Bonds7

About [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (PubChem CID 155025570) has the molecular formula C19H27FN6O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
PubChem CID155025570
Molecular FormulaC19H27FN6O3
Molecular Weight406.46 g/mol
Exact Mass406.21
IUPAC Name[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESC[C@@H](F)[C@H](C)N(C(=O)O)[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H27FN6O3/c1-11(20)12(2)26(19(28)29)15-5-4-14(7-15)16-8-17(24-23-16)22-18(27)6-13-9-21-25(3)10-13/h8-12,14-15H,4-7H2,1-3H3,(H,28,29)(H2,22,23,24,27)/t11-,12+,14+,15-/m1/s1
InChIKeyAIVVXBMBJJLZMA-PAPYEOQZSA-N
XLogP2.69
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The IUPAC name of [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (CID 155025570) is [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The canonical SMILES for [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is C[C@@H](F)[C@H](C)N(C(=O)O)[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.
What is the InChIKey of [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The InChIKey is AIVVXBMBJJLZMA-PAPYEOQZSA-N. The full InChI is InChI=1S/C19H27FN6O3/c1-11(20)12(2)26(19(28)29)15-5-4-14(7-15)16-8-17(24-23-16)22-18(27)6-13-9-21-25(3)10-13/h8-12,14-15H,4-7H2,1-3H3,(H,28,29)(H2,22,23,24,27)/t11-,12+,14+,15-/m1/s1.
What are the key properties of [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
[(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid has a molecular weight of 406.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-fluorobutan-2-yl]-[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is sourced from PubChem (CID 155025570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).