3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H24F3N5O — CID 143151379

IUPAC3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CCC[C@H]1c1ncn(CC2CC2)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N5O/c21-15-9-17(23)16(22)7-13(15)6-14(24)8-19(29)28-5-1-2-18(28)20-25-11-27(26-20)10-12-3-4-12/h7,9,11-12,14,18H,1-6,8,10,24H2/t14?,18-/m0/s1
InChIKeyHTOMHSSUBGSDKQ-IBYPIGCZSA-N
MW407.44 g/mol
LogP2.73
Rot. Bonds7

About 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143151379) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID143151379
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CCC[C@H]1c1ncn(CC2CC2)n1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N5O/c21-15-9-17(23)16(22)7-13(15)6-14(24)8-19(29)28-5-1-2-18(28)20-25-11-27(26-20)10-12-3-4-12/h7,9,11-12,14,18H,1-6,8,10,24H2/t14?,18-/m0/s1
InChIKeyHTOMHSSUBGSDKQ-IBYPIGCZSA-N
XLogP2.73
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143151379) is 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CCC[C@H]1c1ncn(CC2CC2)n1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is HTOMHSSUBGSDKQ-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-15-9-17(23)16(22)7-13(15)6-14(24)8-19(29)28-5-1-2-18(28)20-25-11-27(26-20)10-12-3-4-12/h7,9,11-12,14,18H,1-6,8,10,24H2/t14?,18-/m0/s1.
What are the key properties of 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 407.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143151379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).