(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol

C26H29F2N5O — CID 145014791

IUPAC(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol
SMILESC#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=C)C4=C(F)CCC=C4F)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C26H29F2N5O/c1-4-18-14-31(15-23(18)34)26-16(2)13-33-24(29-26)12-21(30-33)22-10-5-6-11-32(22)17(3)25-19(27)8-7-9-20(25)28/h1,8,12-13,18,22-23,34H,3,5-7,9-11,14-15H2,2H3/t18?,22-,23-/m0/s1
InChIKeyZJEOYKGKGKBWRN-BFLQJQPQSA-N
MW465.55 g/mol
LogP4.38
Rot. Bonds4

About (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol

(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol (PubChem CID 145014791) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol
PubChem CID145014791
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol
SMILESC#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=C)C4=C(F)CCC=C4F)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C26H29F2N5O/c1-4-18-14-31(15-23(18)34)26-16(2)13-33-24(29-26)12-21(30-33)22-10-5-6-11-32(22)17(3)25-19(27)8-7-9-20(25)28/h1,8,12-13,18,22-23,34H,3,5-7,9-11,14-15H2,2H3/t18?,22-,23-/m0/s1
InChIKeyZJEOYKGKGKBWRN-BFLQJQPQSA-N
XLogP4.38
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol (CID 145014791) is (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol is C#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=C)C4=C(F)CCC=C4F)nn3cc2C)C[C@@H]1O.
What is the InChIKey of (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol?
The InChIKey is ZJEOYKGKGKBWRN-BFLQJQPQSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-4-18-14-31(15-23(18)34)26-16(2)13-33-24(29-26)12-21(30-33)22-10-5-6-11-32(22)17(3)25-19(27)8-7-9-20(25)28/h1,8,12-13,18,22-23,34H,3,5-7,9-11,14-15H2,2H3/t18?,22-,23-/m0/s1.
What are the key properties of (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol?
(3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol has a molecular weight of 465.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2S)-1-[1-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-ethynylpyrrolidin-3-ol is sourced from PubChem (CID 145014791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).