1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

C22H20ClFN6O — CID 75203829

IUPAC1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)c(F)c5)n4)C3)c12
InChIInChI=1S/C22H20ClFN6O/c1-14-4-8-28-11-7-25-21(20(14)28)29-9-5-15(13-29)26-22(31)19-6-10-30(27-19)16-2-3-17(23)18(24)12-16/h2-4,6-8,10-12,15H,5,9,13H2,1H3,(H,26,31)/t15-/m0/s1
InChIKeyUTOXVZMOCKYNQB-HNNXBMFYSA-N
MW438.89 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 75203829) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID75203829
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)c(F)c5)n4)C3)c12
InChIInChI=1S/C22H20ClFN6O/c1-14-4-8-28-11-7-25-21(20(14)28)29-9-5-15(13-29)26-22(31)19-6-10-30(27-19)16-2-3-17(23)18(24)12-16/h2-4,6-8,10-12,15H,5,9,13H2,1H3,(H,26,31)/t15-/m0/s1
InChIKeyUTOXVZMOCKYNQB-HNNXBMFYSA-N
XLogP3.63
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (CID 75203829) is 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)c(F)c5)n4)C3)c12.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is UTOXVZMOCKYNQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c1-14-4-8-28-11-7-25-21(20(14)28)29-9-5-15(13-29)26-22(31)19-6-10-30(27-19)16-2-3-17(23)18(24)12-16/h2-4,6-8,10-12,15H,5,9,13H2,1H3,(H,26,31)/t15-/m0/s1.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 75203829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).