[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate

C22H29F2N5O3 — CID 176952735

IUPAC[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
SMILESO=C(NCC[C@@H]1CCNC1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C22H29F2N5O3/c23-21(24)29-13-17(11-28-29)16-3-1-14(2-4-16)9-18-20(19(30)12-27-18)32-22(31)26-8-6-15-5-7-25-10-15/h1-4,11,13,15,18-21,25,27,30H,5-10,12H2,(H,26,31)/t15-,18+,19?,20-/m0/s1
InChIKeyGSEZEXUPAVNEJB-NEHXDQOVSA-N
MW449.50 g/mol
LogP1.91
Rot. Bonds8

About [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate

[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 176952735) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
PubChem CID176952735
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
SMILESO=C(NCC[C@@H]1CCNC1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C22H29F2N5O3/c23-21(24)29-13-17(11-28-29)16-3-1-14(2-4-16)9-18-20(19(30)12-27-18)32-22(31)26-8-6-15-5-7-25-10-15/h1-4,11,13,15,18-21,25,27,30H,5-10,12H2,(H,26,31)/t15-,18+,19?,20-/m0/s1
InChIKeyGSEZEXUPAVNEJB-NEHXDQOVSA-N
XLogP1.91
TPSA100.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate (CID 176952735) is [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate is O=C(NCC[C@@H]1CCNC1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnn(C(F)F)c2)cc1.
What is the InChIKey of [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is GSEZEXUPAVNEJB-NEHXDQOVSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c23-21(24)29-13-17(11-28-29)16-3-1-14(2-4-16)9-18-20(19(30)12-27-18)32-22(31)26-8-6-15-5-7-25-10-15/h1-4,11,13,15,18-21,25,27,30H,5-10,12H2,(H,26,31)/t15-,18+,19?,20-/m0/s1.
What are the key properties of [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
[(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 449.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]methyl]-4-hydroxypyrrolidin-3-yl] N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 176952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).