1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one

C24H25ClFN5O — CID 71199739

IUPAC1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccncc2Cl)nc1N[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C24H25ClFN5O/c1-14(2)24(32)31-11-9-18(13-31)29-23-15(3)28-21(16-4-6-17(26)7-5-16)22(30-23)19-8-10-27-12-20(19)25/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyZMUPYYCXUQBJDJ-SFHVURJKSA-N
MW453.95 g/mol
LogP4.98
Rot. Bonds5

About 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 71199739) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID71199739
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccncc2Cl)nc1N[C@H]1CCN(C(=O)C(C)C)C1
InChIInChI=1S/C24H25ClFN5O/c1-14(2)24(32)31-11-9-18(13-31)29-23-15(3)28-21(16-4-6-17(26)7-5-16)22(30-23)19-8-10-27-12-20(19)25/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyZMUPYYCXUQBJDJ-SFHVURJKSA-N
XLogP4.98
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 71199739) is 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one is Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2Cl)nc1N[C@H]1CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZMUPYYCXUQBJDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-14(2)24(32)31-11-9-18(13-31)29-23-15(3)28-21(16-4-6-17(26)7-5-16)22(30-23)19-8-10-27-12-20(19)25/h4-8,10,12,14,18H,9,11,13H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 453.95 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)-3-methylpyrazin-2-yl]amino]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71199739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).