[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C23H29FN3O2+ — CID 91895730

IUPAC[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H28FN3O2/c1-15(22(25)23(29)26-11-10-20(24)14-26)17-4-6-18(7-5-17)19-8-9-21(28)27(13-19)12-16-2-3-16/h4-9,13,15-16,20,22H,2-3,10-12,14,25H2,1H3/p+1/t15-,20-,22-/m0/s1
InChIKeyVQTWFYCMQRCBIU-LVWPNOBMSA-O
MW398.50 g/mol
LogP2.21
Rot. Bonds6

About [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895730) has the molecular formula C23H29FN3O2+ and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895730
Molecular FormulaC23H29FN3O2+
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H28FN3O2/c1-15(22(25)23(29)26-11-10-20(24)14-26)17-4-6-18(7-5-17)19-8-9-21(28)27(13-19)12-16-2-3-16/h4-9,13,15-16,20,22H,2-3,10-12,14,25H2,1H3/p+1/t15-,20-,22-/m0/s1
InChIKeyVQTWFYCMQRCBIU-LVWPNOBMSA-O
XLogP2.21
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895730) is [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is VQTWFYCMQRCBIU-LVWPNOBMSA-O. The full InChI is InChI=1S/C23H28FN3O2/c1-15(22(25)23(29)26-11-10-20(24)14-26)17-4-6-18(7-5-17)19-8-9-21(28)27(13-19)12-16-2-3-16/h4-9,13,15-16,20,22H,2-3,10-12,14,25H2,1H3/p+1/t15-,20-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 398.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[1-(cyclopropylmethyl)-6-oxo-3-pyridinyl]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).