[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate

C22H20F3N5O5 — CID 70284944

IUPAC[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate
SMILESC[C@H](N)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(OC(=O)O)c(=O)n3cc2F)C1
InChIInChI=1S/C22H20F3N5O5/c1-10(26)20(31)27-12-4-5-29(8-12)19-16(25)9-30-18(28-19)14(7-17(21(30)32)35-22(33)34)13-3-2-11(23)6-15(13)24/h2-3,6-7,9-10,12H,4-5,8,26H2,1H3,(H,27,31)(H,33,34)/t10-,12?/m0/s1
InChIKeyBHNGTUIIPZCUCI-NUHJPDEHSA-N
MW491.43 g/mol
LogP1.88
Rot. Bonds5

About [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate

[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate (PubChem CID 70284944) has the molecular formula C22H20F3N5O5 and a molecular weight of 491.43 g/mol. Its IUPAC name is [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate
PubChem CID70284944
Molecular FormulaC22H20F3N5O5
Molecular Weight491.43 g/mol
Exact Mass491.14
IUPAC Name[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate
SMILESC[C@H](N)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(OC(=O)O)c(=O)n3cc2F)C1
InChIInChI=1S/C22H20F3N5O5/c1-10(26)20(31)27-12-4-5-29(8-12)19-16(25)9-30-18(28-19)14(7-17(21(30)32)35-22(33)34)13-3-2-11(23)6-15(13)24/h2-3,6-7,9-10,12H,4-5,8,26H2,1H3,(H,27,31)(H,33,34)/t10-,12?/m0/s1
InChIKeyBHNGTUIIPZCUCI-NUHJPDEHSA-N
XLogP1.88
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate with MolForge

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Related Compounds

2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 57374151
9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 10841408
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529
7-[(3R)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555537
7-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-6-fluoro-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67784060
7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67916923
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 6618715
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 10839748
1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699023
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
(2R)-2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]propanamide;dihydrochloride
CID 119899434
[7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 67906903

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate?
The IUPAC name of [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate (CID 70284944) is [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate.
What is the SMILES notation for [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate?
The canonical SMILES for [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate is C[C@H](N)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(OC(=O)O)c(=O)n3cc2F)C1.
What is the InChIKey of [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate?
The InChIKey is BHNGTUIIPZCUCI-NUHJPDEHSA-N. The full InChI is InChI=1S/C22H20F3N5O5/c1-10(26)20(31)27-12-4-5-29(8-12)19-16(25)9-30-18(28-19)14(7-17(21(30)32)35-22(33)34)13-3-2-11(23)6-15(13)24/h2-3,6-7,9-10,12H,4-5,8,26H2,1H3,(H,27,31)(H,33,34)/t10-,12?/m0/s1.
What are the key properties of [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate?
[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate has a molecular weight of 491.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate is sourced from PubChem (CID 70284944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).