[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate

C19H26F2N6O3 — CID 155041044

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCC(CC(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H26F2N6O3/c1-11(5-16(20)21)23-19(29)30-14-4-3-13(7-14)15-8-17(26-25-15)24-18(28)6-12-9-22-27(2)10-12/h8-11,13-14,16H,3-7H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t11?,13-,14+/m0/s1
InChIKeyDINOYXXVSBLWAX-SBKAZOPESA-N
MW424.45 g/mol
LogP2.73
Rot. Bonds8

About [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (PubChem CID 155041044) has the molecular formula C19H26F2N6O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
PubChem CID155041044
Molecular FormulaC19H26F2N6O3
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCC(CC(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C19H26F2N6O3/c1-11(5-16(20)21)23-19(29)30-14-4-3-13(7-14)15-8-17(26-25-15)24-18(28)6-12-9-22-27(2)10-12/h8-11,13-14,16H,3-7H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t11?,13-,14+/m0/s1
InChIKeyDINOYXXVSBLWAX-SBKAZOPESA-N
XLogP2.73
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (CID 155041044) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate is CC(CC(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The InChIKey is DINOYXXVSBLWAX-SBKAZOPESA-N. The full InChI is InChI=1S/C19H26F2N6O3/c1-11(5-16(20)21)23-19(29)30-14-4-3-13(7-14)15-8-17(26-25-15)24-18(28)6-12-9-22-27(2)10-12/h8-11,13-14,16H,3-7H2,1-2H3,(H,23,29)(H2,24,25,26,28)/t11?,13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate has a molecular weight of 424.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate is sourced from PubChem (CID 155041044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).