[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C31H30FN9O2 — CID 71136343

IUPAC[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CCC5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C31H30FN9O2/c1-17-11-21(40(15-17)31(42)29-35-16-36-39-29)7-9-25-27(18-3-4-18)28(33)41-30(38-25)22(14-37-41)20-5-8-24(34-13-20)19-6-10-26(43-2)23(32)12-19/h5-6,8,10,12-16,18,21H,3-4,7,9,11,33H2,1-2H3,(H,35,36,39)
InChIKeyHBPBCEUHGDRAPD-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.93
Rot. Bonds8

About [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71136343) has the molecular formula C31H30FN9O2 and a molecular weight of 579.64 g/mol. Its IUPAC name is [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71136343
Molecular FormulaC31H30FN9O2
Molecular Weight579.64 g/mol
Exact Mass579.25
IUPAC Name[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CCC5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C31H30FN9O2/c1-17-11-21(40(15-17)31(42)29-35-16-36-39-29)7-9-25-27(18-3-4-18)28(33)41-30(38-25)22(14-37-41)20-5-8-24(34-13-20)19-6-10-26(43-2)23(32)12-19/h5-6,8,10,12-16,18,21H,3-4,7,9,11,33H2,1-2H3,(H,35,36,39)
InChIKeyHBPBCEUHGDRAPD-UHFFFAOYSA-N
XLogP4.93
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71136343) is [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CCC5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)cc1F.
What is the InChIKey of [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is HBPBCEUHGDRAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O2/c1-17-11-21(40(15-17)31(42)29-35-16-36-39-29)7-9-25-27(18-3-4-18)28(33)41-30(38-25)22(14-37-41)20-5-8-24(34-13-20)19-6-10-26(43-2)23(32)12-19/h5-6,8,10,12-16,18,21H,3-4,7,9,11,33H2,1-2H3,(H,35,36,39).
What are the key properties of [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 579.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).