[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C17H22F3N7O3 — CID 155041011

IUPAC[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C17H22F3N7O3/c1-9(7-17(18,19)20)22-16(29)30-11-4-3-10(5-11)12-6-14(25-24-12)23-15(28)13-8-21-26-27(13)2/h6,8-11H,3-5,7H2,1-2H3,(H,22,29)(H2,23,24,25,28)/t9-,10-,11+/m0/s1
InChIKeyYIJRPWDKBGMMEA-GARJFASQSA-N
MW429.40 g/mol
LogP2.49
Rot. Bonds6

About [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 155041011) has the molecular formula C17H22F3N7O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
PubChem CID155041011
Molecular FormulaC17H22F3N7O3
Molecular Weight429.40 g/mol
Exact Mass429.17
IUPAC Name[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C17H22F3N7O3/c1-9(7-17(18,19)20)22-16(29)30-11-4-3-10(5-11)12-6-14(25-24-12)23-15(28)13-8-21-26-27(13)2/h6,8-11H,3-5,7H2,1-2H3,(H,22,29)(H2,23,24,25,28)/t9-,10-,11+/m0/s1
InChIKeyYIJRPWDKBGMMEA-GARJFASQSA-N
XLogP2.49
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 155041011) is [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is C[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The InChIKey is YIJRPWDKBGMMEA-GARJFASQSA-N. The full InChI is InChI=1S/C17H22F3N7O3/c1-9(7-17(18,19)20)22-16(29)30-11-4-3-10(5-11)12-6-14(25-24-12)23-15(28)13-8-21-26-27(13)2/h6,8-11H,3-5,7H2,1-2H3,(H,22,29)(H2,23,24,25,28)/t9-,10-,11+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 429.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 155041011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).