propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C30H36F2N6O3 — CID 46917254

IUPACpropan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)cn2)CC1
InChIInChI=1S/C30H36F2N6O3/c1-18(2)40-30(39)37-10-8-20(9-11-37)19(3)41-28-7-4-21(13-34-28)22-14-35-29(36-15-22)38-16-25(27(33)17-38)24-12-23(31)5-6-26(24)32/h4-7,12-15,18-20,25,27H,8-11,16-17,33H2,1-3H3/t19-,25+,27-/m0/s1
InChIKeyLOPZCCYKNUHXQD-UYDITSSVSA-N
MW566.65 g/mol
LogP4.77
Rot. Bonds7

About propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 46917254) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID46917254
Molecular FormulaC30H36F2N6O3
Molecular Weight566.65 g/mol
Exact Mass566.28
IUPAC Namepropan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)cn2)CC1
InChIInChI=1S/C30H36F2N6O3/c1-18(2)40-30(39)37-10-8-20(9-11-37)19(3)41-28-7-4-21(13-34-28)22-14-35-29(36-15-22)38-16-25(27(33)17-38)24-12-23(31)5-6-26(24)32/h4-7,12-15,18-20,25,27H,8-11,16-17,33H2,1-3H3/t19-,25+,27-/m0/s1
InChIKeyLOPZCCYKNUHXQD-UYDITSSVSA-N
XLogP4.77
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 46917254) is propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is LOPZCCYKNUHXQD-UYDITSSVSA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-18(2)40-30(39)37-10-8-20(9-11-37)19(3)41-28-7-4-21(13-34-28)22-14-35-29(36-15-22)38-16-25(27(33)17-38)24-12-23(31)5-6-26(24)32/h4-7,12-15,18-20,25,27H,8-11,16-17,33H2,1-3H3/t19-,25+,27-/m0/s1.
What are the key properties of propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-[[5-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46917254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).