3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole

C21H19F2N5 — CID 157070683

IUPAC3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
SMILESCn1cc(-c2ccc3c(c2)C(c2ccnc(N4C[C@H](F)[C@@H](F)C4)c2)=NC3)cn1
InChIInChI=1S/C21H19F2N5/c1-27-10-16(9-26-27)13-2-3-15-8-25-21(17(15)6-13)14-4-5-24-20(7-14)28-11-18(22)19(23)12-28/h2-7,9-10,18-19H,8,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyACJWPRLQQVMATA-OALUTQOASA-N
MW379.41 g/mol
LogP3.33
Rot. Bonds3

About 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole

3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole (PubChem CID 157070683) has the molecular formula C21H19F2N5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole.

Molecular Properties

Compound Name3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
PubChem CID157070683
Molecular FormulaC21H19F2N5
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
SMILESCn1cc(-c2ccc3c(c2)C(c2ccnc(N4C[C@H](F)[C@@H](F)C4)c2)=NC3)cn1
InChIInChI=1S/C21H19F2N5/c1-27-10-16(9-26-27)13-2-3-15-8-25-21(17(15)6-13)14-4-5-24-20(7-14)28-11-18(22)19(23)12-28/h2-7,9-10,18-19H,8,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyACJWPRLQQVMATA-OALUTQOASA-N
XLogP3.33
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole with MolForge

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Related Compounds

1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 159477110
6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 147132055
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157423852
4-[4-[4-methyl-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine
CID 162152446
2-cyclopropyl-5-[4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-1-yl]-1,3,4-oxadiazole;3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-methyl-5-[1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]azetidin-3-yl]-1,2,4-oxadiazole;1-methyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;5-(1-methylpyrazol-4-yl)-3-[2-(4-pyrimidin-4-ylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole
CID 160906158
2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159183455
[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]methanol
CID 158695124
5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 147891410
1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158889981
1-[4-(3H-isoindol-1-yl)-2-pyridinyl]piperidin-4-ol
CID 158273269
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158547244
3-[4-(6-ethoxy-3H-isoindol-1-yl)-2-pyridinyl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 159606207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The IUPAC name of 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole (CID 157070683) is 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole.
What is the SMILES notation for 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The canonical SMILES for 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole is Cn1cc(-c2ccc3c(c2)C(c2ccnc(N4C[C@H](F)[C@@H](F)C4)c2)=NC3)cn1.
What is the InChIKey of 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole?
The InChIKey is ACJWPRLQQVMATA-OALUTQOASA-N. The full InChI is InChI=1S/C21H19F2N5/c1-27-10-16(9-26-27)13-2-3-15-8-25-21(17(15)6-13)14-4-5-24-20(7-14)28-11-18(22)19(23)12-28/h2-7,9-10,18-19H,8,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole?
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole has a molecular weight of 379.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole is sourced from PubChem (CID 157070683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).