[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H29F2N5O3 — CID 162369336

IUPAC[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cc(C(F)F)ccn4)NN3)C2)CC1
InChIInChI=1S/C21H29F2N5O3/c1-21(5-6-21)26-20(30)31-15-3-2-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)4-7-24-14/h4,7-8,12,15-17,19,27-28H,2-3,5-6,9-11H2,1H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1
InChIKeyUJVNQORJPMVMFT-YLWZXWFESA-N
MW437.49 g/mol
LogP2.32
Rot. Bonds7

About [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 162369336) has the molecular formula C21H29F2N5O3 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID162369336
Molecular FormulaC21H29F2N5O3
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cc(C(F)F)ccn4)NN3)C2)CC1
InChIInChI=1S/C21H29F2N5O3/c1-21(5-6-21)26-20(30)31-15-3-2-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)4-7-24-14/h4,7-8,12,15-17,19,27-28H,2-3,5-6,9-11H2,1H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1
InChIKeyUJVNQORJPMVMFT-YLWZXWFESA-N
XLogP2.32
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[5-[[2-(5-chloro-3-methyl-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369332
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
CID 162369342
[(1R,3S)-3-[5-[[2-(5-methylpyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 162369160
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 162369185
[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369142
[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
CID 162369134
[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369151

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 162369336) is [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cc(C(F)F)ccn4)NN3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is UJVNQORJPMVMFT-YLWZXWFESA-N. The full InChI is InChI=1S/C21H29F2N5O3/c1-21(5-6-21)26-20(30)31-15-3-2-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)4-7-24-14/h4,7-8,12,15-17,19,27-28H,2-3,5-6,9-11H2,1H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 437.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 162369336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).