[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol

C17H23F2N5O — CID 172883905

IUPAC[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2N5O/c1-2-3-8-24-17(20-21-22-24)16-7-6-14(11-25)23(16)10-12-4-5-13(18)9-15(12)19/h4-5,9,14,16,25H,2-3,6-8,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyCRWVRJUJOBVWOA-HOCLYGCPSA-N
MW351.40 g/mol
LogP2.45
Rot. Bonds7

About [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol

[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 172883905) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID172883905
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2N5O/c1-2-3-8-24-17(20-21-22-24)16-7-6-14(11-25)23(16)10-12-4-5-13(18)9-15(12)19/h4-5,9,14,16,25H,2-3,6-8,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyCRWVRJUJOBVWOA-HOCLYGCPSA-N
XLogP2.45
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol (CID 172883905) is [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol is CCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1Cc1ccc(F)cc1F.
What is the InChIKey of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is CRWVRJUJOBVWOA-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-2-3-8-24-17(20-21-22-24)16-7-6-14(11-25)23(16)10-12-4-5-13(18)9-15(12)19/h4-5,9,14,16,25H,2-3,6-8,10-11H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 351.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172883905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).