[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

C17H22F2N6O4 — CID 170071152

IUPAC[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)c3cc(C(F)F)nn3C)n[nH]2)C1
InChIInChI=1S/C17H22F2N6O4/c1-8(2)20-17(27)29-9-4-13(28-7-9)10-6-14(23-22-10)21-16(26)12-5-11(15(18)19)24-25(12)3/h5-6,8-9,13,15H,4,7H2,1-3H3,(H,20,27)(H2,21,22,23,26)/t9-,13-/m0/s1
InChIKeyQSDKEWNERXZSGX-ZANVPECISA-N
MW412.40 g/mol
LogP2.30
Rot. Bonds6

About [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 170071152) has the molecular formula C17H22F2N6O4 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID170071152
Molecular FormulaC17H22F2N6O4
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC Name[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)c3cc(C(F)F)nn3C)n[nH]2)C1
InChIInChI=1S/C17H22F2N6O4/c1-8(2)20-17(27)29-9-4-13(28-7-9)10-6-14(23-22-10)21-16(26)12-5-11(15(18)19)24-25(12)3/h5-6,8-9,13,15H,4,7H2,1-3H3,(H,20,27)(H2,21,22,23,26)/t9-,13-/m0/s1
InChIKeyQSDKEWNERXZSGX-ZANVPECISA-N
XLogP2.30
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 170071152) is [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)c3cc(C(F)F)nn3C)n[nH]2)C1.
What is the InChIKey of [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is QSDKEWNERXZSGX-ZANVPECISA-N. The full InChI is InChI=1S/C17H22F2N6O4/c1-8(2)20-17(27)29-9-4-13(28-7-9)10-6-14(23-22-10)21-16(26)12-5-11(15(18)19)24-25(12)3/h5-6,8-9,13,15H,4,7H2,1-3H3,(H,20,27)(H2,21,22,23,26)/t9-,13-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
[(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 412.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170071152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).