2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C20H22F2N4O2 — CID 134543485

IUPAC2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OC1Cc2ccccc2C1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C20H22F2N4O2/c21-20(22)13-26(9-6-16(20)12-25-18-23-7-3-8-24-18)19(27)28-17-10-14-4-1-2-5-15(14)11-17/h1-5,7-8,16-17H,6,9-13H2,(H,23,24,25)/t16-/m1/s1
InChIKeyZRVYDDFEOLDULP-MRXNPFEDSA-N
MW388.42 g/mol
LogP3.15
Rot. Bonds4

About 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543485) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543485
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OC1Cc2ccccc2C1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C20H22F2N4O2/c21-20(22)13-26(9-6-16(20)12-25-18-23-7-3-8-24-18)19(27)28-17-10-14-4-1-2-5-15(14)11-17/h1-5,7-8,16-17H,6,9-13H2,(H,23,24,25)/t16-/m1/s1
InChIKeyZRVYDDFEOLDULP-MRXNPFEDSA-N
XLogP3.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 134543485) is 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is O=C(OC1Cc2ccccc2C1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZRVYDDFEOLDULP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c21-20(22)13-26(9-6-16(20)12-25-18-23-7-3-8-24-18)19(27)28-17-10-14-4-1-2-5-15(14)11-17/h1-5,7-8,16-17H,6,9-13H2,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).