[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone

C27H28FN5O2 — CID 139364248

IUPAC[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc(OCC3C=C=C(Cn4cncn4)[C@H]3N)cc2)C1
InChIInChI=1S/C27H28FN5O2/c1-27(22-6-8-23(28)9-7-22)12-13-32(16-27)26(34)19-4-10-24(11-5-19)35-15-21-3-2-20(25(21)29)14-33-18-30-17-31-33/h3-11,17-18,21,25H,12-16,29H2,1H3/t21?,25-,27+/m1/s1
InChIKeyZVPOQNCWYXEZAD-WQWAHSDSSA-N
MW473.55 g/mol
LogP3.34
Rot. Bonds7

About [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone

[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 139364248) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID139364248
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
SMILESC[C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc(OCC3C=C=C(Cn4cncn4)[C@H]3N)cc2)C1
InChIInChI=1S/C27H28FN5O2/c1-27(22-6-8-23(28)9-7-22)12-13-32(16-27)26(34)19-4-10-24(11-5-19)35-15-21-3-2-20(25(21)29)14-33-18-30-17-31-33/h3-11,17-18,21,25H,12-16,29H2,1H3/t21?,25-,27+/m1/s1
InChIKeyZVPOQNCWYXEZAD-WQWAHSDSSA-N
XLogP3.34
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone (CID 139364248) is [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone is C[C@]1(c2ccc(F)cc2)CCN(C(=O)c2ccc(OCC3C=C=C(Cn4cncn4)[C@H]3N)cc2)C1.
What is the InChIKey of [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is ZVPOQNCWYXEZAD-WQWAHSDSSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-27(22-6-8-23(28)9-7-22)12-13-32(16-27)26(34)19-4-10-24(11-5-19)35-15-21-3-2-20(25(21)29)14-33-18-30-17-31-33/h3-11,17-18,21,25H,12-16,29H2,1H3/t21?,25-,27+/m1/s1.
What are the key properties of [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone?
[4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 473.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S)-5-amino-4-(1,2,4-triazol-1-ylmethyl)cyclopenta-2,3-dien-1-yl]methoxy]phenyl]-[(3R)-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 139364248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).