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

C18H23F3N6O3 — CID 154616536

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCn1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)cn1
InChIInChI=1S/C18H23F3N6O3/c1-27-10-11(9-23-27)6-16(28)24-15-8-14(25-26-15)12-2-3-13(7-12)30-17(29)22-5-4-18(19,20)21/h8-10,12-13H,2-7H2,1H3,(H,22,29)(H2,24,25,26,28)/t12-,13+/m0/s1
InChIKeyVRAZROMDCSMIGS-QWHCGFSZSA-N
MW428.42 g/mol
LogP2.64
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 154616536) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID154616536
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCn1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)cn1
InChIInChI=1S/C18H23F3N6O3/c1-27-10-11(9-23-27)6-16(28)24-15-8-14(25-26-15)12-2-3-13(7-12)30-17(29)22-5-4-18(19,20)21/h8-10,12-13H,2-7H2,1H3,(H,22,29)(H2,24,25,26,28)/t12-,13+/m0/s1
InChIKeyVRAZROMDCSMIGS-QWHCGFSZSA-N
XLogP2.64
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.64
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-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 154616536) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is Cn1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is VRAZROMDCSMIGS-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-27-10-11(9-23-27)6-16(28)24-15-8-14(25-26-15)12-2-3-13(7-12)30-17(29)22-5-4-18(19,20)21/h8-10,12-13H,2-7H2,1H3,(H,22,29)(H2,24,25,26,28)/t12-,13+/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-(3,3,3-trifluoropropyl)carbamate?
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 428.42 g/mol, XLogP of 2.64, 7 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-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 154616536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).